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source: trunk/GSASIIplot.py @ 854

Last change on this file since 854 was 854, checked in by vondreele, 12 years ago
more rigid body stuff
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1	# -- coding: utf-8 --
2	#GSASII plotting routines
3	########### SVN repository information ###################
4	# $Date: 2013-02-20 15:51:42 +0000 (Wed, 20 Feb 2013) $
5	# $Author: vondreele $
6	# $Revision: 854 $
7	# $URL: trunk/GSASIIplot.py $
8	# $Id: GSASIIplot.py 854 2013-02-20 15:51:42Z vondreele $
9	########### SVN repository information ###################
10	import math
11	import time
12	import copy
13	import sys
14	import os.path
15	import numpy as np
16	import numpy.ma as ma
17	import numpy.linalg as nl
18	import wx
19	import wx.aui
20	import wx.glcanvas
21	import matplotlib as mpl
22	import mpl_toolkits.mplot3d.axes3d as mp3d
23	import GSASIIpath
24	GSASIIpath.SetVersionNumber("$Revision: 854 $")
25	import GSASIIgrid as G2gd
26	import GSASIIimage as G2img
27	import GSASIIpwd as G2pwd
28	import GSASIIIO as G2IO
29	import GSASIIpwdGUI as G2pdG
30	import GSASIIimgGUI as G2imG
31	import GSASIIphsGUI as G2phG
32	import GSASIIlattice as G2lat
33	import GSASIIspc as G2spc
34	import GSASIImath as G2mth
35	import pytexture as ptx
36	from OpenGL.GL import *
37	from OpenGL.GLU import *
38	from OpenGL.GLUT import *
39	from OpenGL.GLE import *
40	from matplotlib.backends.backend_wx import _load_bitmap
41	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
42	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
43
44	# useful degree trig functions
45	sind = lambda x: math.sin(x*math.pi/180.)
46	cosd = lambda x: math.cos(x*math.pi/180.)
47	tand = lambda x: math.tan(x*math.pi/180.)
48	asind = lambda x: 180.*math.asin(x)/math.pi
49	acosd = lambda x: 180.*math.acos(x)/math.pi
50	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
51	atand = lambda x: 180.*math.atan(x)/math.pi
52	# numpy versions
53	npsind = lambda x: np.sin(x*np.pi/180.)
54	npcosd = lambda x: np.cos(x*np.pi/180.)
55	nptand = lambda x: np.tan(x*np.pi/180.)
56	npacosd = lambda x: 180.*np.arccos(x)/np.pi
57	npasind = lambda x: 180.*np.arcsin(x)/np.pi
58	npatand = lambda x: 180.*np.arctan(x)/np.pi
59	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
60
61	class G2PlotMpl(wx.Panel):
62	def __init__(self,parent,id=-1,dpi=None,**kwargs):
63	wx.Panel.__init__(self,parent,id=id,**kwargs)
64	mpl.rcParams['legend.fontsize'] = 10
65	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
66	self.canvas = Canvas(self,-1,self.figure)
67	self.toolbar = GSASIItoolbar(self.canvas)
68
69	self.toolbar.Realize()
70
71	sizer=wx.BoxSizer(wx.VERTICAL)
72	sizer.Add(self.canvas,1,wx.EXPAND)
73	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
74	self.SetSizer(sizer)
75
76	class G2PlotOgl(wx.Panel):
77	def __init__(self,parent,id=-1,dpi=None,**kwargs):
78	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
79	if 'win' in sys.platform: #Windows already double buffered
80	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
81	else: #fix from Jim Hester for X systems
82	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
83	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
84	self.camera = {}
85	sizer=wx.BoxSizer(wx.VERTICAL)
86	sizer.Add(self.canvas,1,wx.EXPAND)
87	self.SetSizer(sizer)
88
89	class G2Plot3D(wx.Panel):
90	def __init__(self,parent,id=-1,dpi=None,**kwargs):
91	wx.Panel.__init__(self,parent,id=id,**kwargs)
92	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
93	self.canvas = Canvas(self,-1,self.figure)
94	self.toolbar = GSASIItoolbar(self.canvas)
95
96	self.toolbar.Realize()
97
98	sizer=wx.BoxSizer(wx.VERTICAL)
99	sizer.Add(self.canvas,1,wx.EXPAND)
100	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
101	self.SetSizer(sizer)
102
103	class G2PlotNoteBook(wx.Panel):
104	def __init__(self,parent,id=-1):
105	wx.Panel.__init__(self,parent,id=id)
106	#so one can't delete a plot page!!
107	self.nb = wx.aui.AuiNotebook(self, \
108	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
109	sizer = wx.BoxSizer()
110	sizer.Add(self.nb,1,wx.EXPAND)
111	self.SetSizer(sizer)
112	self.status = parent.CreateStatusBar()
113	self.status.SetFieldsCount(2)
114	self.status.SetStatusWidths([150,-1])
115	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
116
117	self.plotList = []
118
119	def addMpl(self,name=""):
120	page = G2PlotMpl(self.nb)
121	self.nb.AddPage(page,name)
122
123	self.plotList.append(name)
124
125	return page.figure
126
127	def add3D(self,name=""):
128	page = G2Plot3D(self.nb)
129	self.nb.AddPage(page,name)
130
131	self.plotList.append(name)
132
133	return page.figure
134
135	def addOgl(self,name=""):
136	page = G2PlotOgl(self.nb)
137	self.nb.AddPage(page,name)
138
139	self.plotList.append(name)
140
141	return page.figure
142
143	def Delete(self,name):
144	try:
145	item = self.plotList.index(name)
146	del self.plotList[item]
147	self.nb.DeletePage(item)
148	except ValueError: #no plot of this name - do nothing
149	return
150
151	def clear(self):
152	while self.nb.GetPageCount():
153	self.nb.DeletePage(0)
154	self.plotList = []
155	self.status.DestroyChildren()
156
157	def Rename(self,oldName,newName):
158	try:
159	item = self.plotList.index(oldName)
160	self.plotList[item] = newName
161	self.nb.SetPageText(item,newName)
162	except ValueError: #no plot of this name - do nothing
163	return
164
165	def OnPageChanged(self,event):
166	if self.plotList:
167	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
168	self.status.DestroyChildren() #get rid of special stuff on status bar
169
170	class GSASIItoolbar(Toolbar):
171	ON_MPL_HELP = wx.NewId()
172	ON_MPL_KEY = wx.NewId()
173	def __init__(self,plotCanvas):
174	Toolbar.__init__(self,plotCanvas)
175	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6
176	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN)
177	parent = self.GetParent()
178	key = os.path.join(os.path.split(__file__)[0],'key.ico')
179	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
180	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
181	help = os.path.join(os.path.split(__file__)[0],'help.ico')
182	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
183	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
184	def OnHelp(self,event):
185	Page = self.GetParent().GetParent()
186	pageNo = Page.GetSelection()
187	bookmark = Page.GetPageText(pageNo)
188	bookmark = bookmark.strip(')').replace('(','_')
189	G2gd.ShowHelp(bookmark,self.TopLevelParent)
190	def OnKey(self,event):
191	parent = self.GetParent()
192	if parent.Choice:
193	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
194	if dlg.ShowModal() == wx.ID_OK:
195	sel = dlg.GetSelection()
196	event.key = parent.Choice[sel][0]
197	parent.keyPress(event)
198	dlg.Destroy()
199
200	################################################################################
201	##### PlotSngl
202	################################################################################
203
204	def PlotSngl(self,newPlot=False):
205	'''Single crystal structure factor plotting package - displays zone of reflections as rings proportional
206	to F, F**2, etc. as requested
207	'''
208	from matplotlib.patches import Circle
209	global HKL,HKLF
210
211	def OnSCMotion(event):
212	xpos = event.xdata
213	if xpos:
214	xpos = round(xpos) #avoid out of frame mouse position
215	ypos = round(event.ydata)
216	zpos = Data['Layer']
217	if '100' in Data['Zone']:
218	HKLtxt = '(%3d,%3d,%3d)'%(zpos,xpos,ypos)
219	elif '010' in Data['Zone']:
220	HKLtxt = '(%3d,%3d,%3d)'%(xpos,zpos,ypos)
221	elif '001' in Data['Zone']:
222	HKLtxt = '(%3d,%3d,%3d)'%(xpos,ypos,zpos)
223	Page.canvas.SetToolTipString(HKLtxt)
224	self.G2plotNB.status.SetFields(['HKL = '+HKLtxt,''])
225
226	def OnSCPick(event):
227	zpos = Data['Layer']
228	pos = event.artist.center
229	if '100' in Data['Zone']:
230	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(zpos,pos[0],pos[1]))
231	hkl = np.array([zpos,pos[0],pos[1]])
232	elif '010' in Data['Zone']:
233	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],zpos,pos[1]))
234	hkl = np.array([pos[0],zpos,pos[1]])
235	elif '001' in Data['Zone']:
236	Page.canvas.SetToolTipString('(picked:(%3d,%3d,%3d))'%(pos[0],pos[1],zpos))
237	hkl = np.array([pos[0],pos[1],zpos])
238	h,k,l = hkl
239	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
240	if len(hklf):
241	Fosq,sig,Fcsq = hklf[0]
242	HKLtxt = '(%3d,%3d,%3d %.2f %.3f %.2f %.2f)'%(h,k,l,Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
243	self.G2plotNB.status.SetFields(['','HKL, Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt])
244
245	try:
246	plotNum = self.G2plotNB.plotList.index('Structure Factors')
247	Page = self.G2plotNB.nb.GetPage(plotNum)
248	if not newPlot:
249	Plot = Page.figure.gca() #get previous powder plot & get limits
250	xylim = Plot.get_xlim(),Plot.get_ylim()
251	Page.figure.clf()
252	Page.Choice = None
253	Plot = Page.figure.gca() #get a fresh plot after clf()
254	except ValueError:
255	Plot = self.G2plotNB.addMpl('Structure Factors').gca()
256	plotNum = self.G2plotNB.plotList.index('Structure Factors')
257	Page = self.G2plotNB.nb.GetPage(plotNum)
258	Page.canvas.mpl_connect('pick_event', OnSCPick)
259	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
260	Page.Choice = None
261	Page.SetFocus()
262
263	Plot.set_aspect(aspect='equal')
264	HKLref = self.PatternTree.GetItemPyData(self.Sngl)[1]
265	Data = self.PatternTree.GetItemPyData(
266	G2gd.GetPatternTreeItemId(self,self.Sngl, 'HKL Plot Controls'))
267	Type = Data['Type']
268	scale = Data['Scale']
269	HKLmax = Data['HKLmax']
270	HKLmin = Data['HKLmin']
271	FosqMax = Data['FoMax']
272	FoMax = math.sqrt(FosqMax)
273	xlabel = ['k, h=','h, k=','h, l=']
274	ylabel = ['l','l','k']
275	zones = ['100','010','001']
276	pzone = [[1,2],[0,2],[0,1]]
277	izone = zones.index(Data['Zone'])
278	Plot.set_title(self.PatternTree.GetItemText(self.Sngl)[5:])
279	HKL = []
280	HKLF = []
281	for refl in HKLref:
282	H = np.array(refl[:3])
283	Fosq,sig,Fcsq = refl[5:8]
284	HKL.append(H)
285	HKLF.append([Fosq,sig,Fcsq])
286	if H[izone] == Data['Layer']:
287	A = 0
288	B = 0
289	if Type == 'Fosq':
290	A = scale*Fosq/FosqMax
291	B = scale*Fcsq/FosqMax
292	C = abs(A-B)
293	elif Type == 'Fo':
294	A = scale*math.sqrt(max(0,Fosq))/FoMax
295	B = scale*math.sqrt(max(0,Fcsq))/FoMax
296	C = abs(A-B)
297	elif Type == '\|DFsq\|/sig':
298	if sig > 0.:
299	A = scale*(Fosq-Fcsq)/(sig)
300	B = 0
301	elif Type == '\|DFsq\|>sig':
302	if sig > 0.:
303	A = (Fosq-Fcsq)/sig
304	if abs(A) < 1.0: A = 0
305	A *= scale
306	B = 0
307	elif Type == '\|DFsq\|>3sig':
308	if sig > 0.:
309	A = (Fosq-Fcsq)/sig
310	if abs(A) < 3.0: A = 0
311	A *= scale
312	B = 0
313	xy = (H[pzone[izone][0]],H[pzone[izone][1]])
314	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
315	if A > 0.0:
316	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
317	else:
318	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w',picker=3))
319	else:
320	if A > 0.0 and A > B:
321	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
322	if B:
323	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w'))
324	if A < B:
325	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=3))
326	radius = C
327	if radius > 0:
328	if A > B:
329	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
330	else:
331	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
332	HKL = np.array(HKL,dtype=np.int)
333	HKLF = np.array(HKLF)
334	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
335	Plot.set_ylabel(ylabel[izone],fontsize=12)
336	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
337	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
338	Page.canvas.draw()
339	# if not newPlot:
340	# Page.toolbar.push_current()
341	# Plot.set_xlim(xylim[0])
342	# Plot.set_ylim(xylim[1])
343	# xylim = []
344	# Page.toolbar.push_current()
345	# Page.toolbar.draw()
346	# else:
347	# Page.canvas.draw()
348
349	################################################################################
350	##### PlotPatterns
351	################################################################################
352
353	def PlotPatterns(G2frame,newPlot=False):
354	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
355	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
356	plotting available.
357	'''
358	global HKL
359
360	# def OnKeyBox(event):
361	# if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('Powder Patterns'):
362	# event.key = cb.GetValue()[0]
363	# cb.SetValue(' key press')
364	# wx.CallAfter(OnPlotKeyPress,event)
365	#
366	def OnPlotKeyPress(event):
367	newPlot = False
368	if event.key == 'w':
369	if G2frame.Weight:
370	G2frame.Weight = False
371	else:
372	G2frame.Weight = True
373	G2frame.SinglePlot = True
374	newPlot = True
375	elif event.key == 'b':
376	if G2frame.SubBack:
377	G2frame.SubBack = False
378	else:
379	G2frame.SubBack = True
380	G2frame.SinglePlot = True
381	elif event.key == 'n':
382	if G2frame.Contour:
383	pass
384	else:
385	if G2frame.logPlot:
386	G2frame.logPlot = False
387	else:
388	G2frame.Offset[0] = 0
389	G2frame.logPlot = True
390	newPlot = True
391	elif event.key == 'u':
392	if G2frame.Contour:
393	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
394	elif G2frame.logPlot:
395	pass
396	elif G2frame.Offset[0] < 100.:
397	G2frame.Offset[0] += 1.
398	elif event.key == 'd':
399	if G2frame.Contour:
400	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
401	elif G2frame.logPlot:
402	pass
403	elif G2frame.Offset[0] > 0.:
404	G2frame.Offset[0] -= 1.
405	elif event.key == 'l':
406	G2frame.Offset[1] -= 1.
407	elif event.key == 'r':
408	G2frame.Offset[1] += 1.
409	elif event.key == 'o':
410	G2frame.Offset = [0,0]
411	elif event.key == 'c':
412	newPlot = True
413	if G2frame.Contour:
414	G2frame.Contour = False
415	else:
416	G2frame.Contour = True
417	G2frame.SinglePlot = False
418	G2frame.Offset = [0.,0.]
419	elif event.key == 'q':
420	newPlot = True
421	if G2frame.qPlot:
422	G2frame.qPlot = False
423	else:
424	G2frame.qPlot = True
425	elif event.key == 's':
426	if G2frame.Contour:
427	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
428	choice.sort()
429	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
430	if dlg.ShowModal() == wx.ID_OK:
431	sel = dlg.GetSelection()
432	G2frame.ContourColor = choice[sel]
433	else:
434	G2frame.ContourColor = 'Paired'
435	dlg.Destroy()
436	else:
437	if G2frame.SinglePlot:
438	G2frame.SinglePlot = False
439	else:
440	G2frame.SinglePlot = True
441	newPlot = True
442	elif event.key == '+':
443	if G2frame.PickId:
444	G2frame.PickId = False
445	elif event.key == 'i': #for smoothing contour plot
446	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
447	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
448	'mitchell','sinc','lanczos']
449	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
450	if dlg.ShowModal() == wx.ID_OK:
451	sel = dlg.GetSelection()
452	G2frame.Interpolate = choice[sel]
453	else:
454	G2frame.Interpolate = 'nearest'
455	dlg.Destroy()
456
457	PlotPatterns(G2frame,newPlot=newPlot)
458
459	def OnMotion(event):
460	xpos = event.xdata
461	if xpos: #avoid out of frame mouse position
462	ypos = event.ydata
463	Page.canvas.SetCursor(wx.CROSS_CURSOR)
464	try:
465	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
466	if 'C' in Parms['Type'][0]:
467	wave = G2mth.getWave(Parms)
468	if G2frame.qPlot:
469	try:
470	xpos = 2.0asind(xposwave/(4*math.pi))
471	except ValueError: #avoid bad value in asin beyond upper limit
472	pass
473	dsp = 0.0
474	if abs(xpos) > 0.: #avoid possible singularity at beam center
475	dsp = wave/(2.*sind(abs(xpos)/2.0))
476	if G2frame.Contour:
477	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1)
478	else:
479	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1)
480	else: #TOF neutrons
481	dsp = 0.0
482	difC = Parms['difC'][1]
483	dsp = xpos/difC #rough approx.!
484	if G2frame.Contour:
485	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f pattern ID =%5d'%(xpos,dsp,int(ypos)),1)
486	else:
487	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f Intensity =%9.1f'%(xpos,dsp,ypos),1)
488	if G2frame.itemPicked:
489	Page.canvas.SetToolTipString('%9.3f'%(xpos))
490	if G2frame.PickId:
491	found = []
492	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
493	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
494	if len(HKL):
495	view = Page.toolbar._views.forward()[0][:2]
496	wid = view[1]-view[0]
497	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
498	if len(found):
499	h,k,l = found[0][:3]
500	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
501	else:
502	Page.canvas.SetToolTipString('')
503
504	except TypeError:
505	G2frame.G2plotNB.status.SetStatusText('Select PWDR powder pattern first',1)
506
507	def OnPick(event):
508	if G2frame.itemPicked is not None: return
509	PatternId = G2frame.PatternId
510	try:
511	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
512	except TypeError:
513	return
514	if 'C' in Parms['Type'][0]:
515	wave = G2mth.getWave(Parms)
516	else:
517	difC = Parms['difC'][1]
518	PickId = G2frame.PickId
519	pick = event.artist
520	mouse = event.mouseevent
521	xpos = pick.get_xdata()
522	ypos = pick.get_ydata()
523	ind = event.ind
524	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
525	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
526	if ind.all() != [0]: #picked a data point
527	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
528	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1]) #what happens for a q-plot???
529	data.append(XY)
530	G2pdG.UpdatePeakGrid(G2frame,data)
531	PlotPatterns(G2frame)
532	else: #picked a peak list line
533	G2frame.itemPicked = pick
534	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
535	if ind.all() != [0]: #picked a data point
536	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
537	data = G2frame.PatternTree.GetItemPyData(LimitId)
538	if 'C' in Parms['Type'][0]: #CW data - TOF later in an elif
539	if G2frame.qPlot: #qplot - convert back to 2-theta
540	xy[0] = 2.0asind(xy[0]wave/(4*math.pi))
541	if mouse.button==1:
542	data[1][0] = min(xy[0],data[1][1])
543	if mouse.button==3:
544	data[1][1] = max(xy[0],data[1][0])
545	G2frame.PatternTree.SetItemPyData(LimitId,data)
546	G2pdG.UpdateLimitsGrid(G2frame,data)
547	PlotPatterns(G2frame)
548	else: #picked a limit line
549	G2frame.itemPicked = pick
550	elif G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
551	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
552	G2frame.itemPicked = pick
553	pick = str(pick)
554
555	def OnRelease(event):
556	if G2frame.itemPicked is None: return
557	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
558	if 'C' in Parms['Type'][0]:
559	wave = G2mth.getWave(Parms)
560	else:
561	difC = Parms['difC'][1]
562	xpos = event.xdata
563	PickId = G2frame.PickId
564	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
565	lines = []
566	for line in G2frame.Lines:
567	lines.append(line.get_xdata()[0])
568	# print G2frame.itemPicked.get_xdata()
569	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
570	if lineNo in [0,1]:
571	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
572	data = G2frame.PatternTree.GetItemPyData(LimitId)
573	if G2frame.qPlot:
574	if 'C' in Parms['Type'][0]:
575	data[1][lineNo] = 2.0asind(wavexpos/(4*math.pi))
576	else:
577	data[1][lineNo] = 2math.piParms['difC'][1]/xpos
578	else:
579	data[1][lineNo] = xpos
580	G2frame.PatternTree.SetItemPyData(LimitId,data)
581	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
582	G2pdG.UpdateLimitsGrid(G2frame,data)
583	else:
584	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
585	data = G2frame.PatternTree.GetItemPyData(PeakId)
586	# print 'peaks',xpos
587	if event.button == 3:
588	del data[lineNo-2]
589	else:
590	if G2frame.qPlot:
591	data[lineNo-2][0] = 2.0asind(wavexpos/(4*math.pi))
592	else:
593	data[lineNo-2][0] = xpos
594	G2frame.PatternTree.SetItemPyData(PeakId,data)
595	G2pdG.UpdatePeakGrid(G2frame,data)
596	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
597	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
598	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
599	pick = str(G2frame.itemPicked).split('(')[1].strip(')')
600	if 'line' not in pick: #avoid data points, etc.
601	num = Phases.keys().index(pick)
602	if num:
603	G2frame.refDelt = -(event.ydata-G2frame.refOffset)/(num*Ymax)
604	else: #1st row of refl ticks
605	G2frame.refOffset = event.ydata
606	PlotPatterns(G2frame)
607	G2frame.itemPicked = None
608
609	xylim = []
610	try:
611	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
612	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
613	if not newPlot:
614	Plot = Page.figure.gca() #get previous powder plot & get limits
615	xylim = Plot.get_xlim(),Plot.get_ylim()
616	Page.figure.clf()
617	Plot = Page.figure.gca() #get a fresh plot after clf()
618	except ValueError:
619	newPlot = True
620	G2frame.Cmax = 1.0
621	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
622	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
623	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
624	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
625	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
626	Page.canvas.mpl_connect('pick_event', OnPick)
627	Page.canvas.mpl_connect('button_release_event', OnRelease)
628	Page.SetFocus()
629	G2frame.G2plotNB.status.DestroyChildren()
630	if G2frame.Contour:
631	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
632	'i: interpolation method','s: color scheme','c: contour off')
633	else:
634	if G2frame.logPlot:
635	Page.Choice = (' key press','n: log(I) off','l: offset left','r: offset right',
636	'c: contour on','q: toggle q plot','s: toggle single plot','+: no selection')
637	else:
638	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
639	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
640	'q: toggle q plot','s: toggle single plot','w: toggle divide by sig','+: no selection')
641	Page.keyPress = OnPlotKeyPress
642
643	PickId = G2frame.PickId
644	PatternId = G2frame.PatternId
645	colors=['b','g','r','c','m','k']
646	Lines = []
647	if G2frame.SinglePlot:
648	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
649	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
650	PlotList = [Pattern,]
651	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
652	G2frame.PatternId, 'Instrument Parameters'))
653	ParmList = [Parms,]
654	Title = Pattern[-1]
655	else:
656	Title = os.path.split(G2frame.GSASprojectfile)[1]
657	PlotList = []
658	ParmList = []
659	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
660	while item:
661	if 'PWDR' in G2frame.PatternTree.GetItemText(item):
662	Pattern = G2frame.PatternTree.GetItemPyData(item)
663	if len(Pattern) < 3: # put name on end if needed
664	Pattern.append(G2frame.PatternTree.GetItemText(item))
665	PlotList.append(Pattern)
666	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
667	item,'Instrument Parameters'))[0])
668	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
669	Ymax = 1.0
670	lenX = 0
671	if PickId:
672	if G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists']:
673	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
674	HKL = []
675	if Phases:
676	for peak in Phases[G2frame.RefList]:
677	HKL.append(peak[:6])
678	HKL = np.array(HKL)
679	else:
680	HKL = np.array(G2frame.HKL)
681	for Pattern in PlotList:
682	xye = Pattern[1]
683	Ymax = max(Ymax,max(xye[1]))
684	offset = G2frame.Offset[0]*Ymax/100.0
685	if G2frame.logPlot:
686	Title = 'log('+Title+')'
687	Plot.set_title(Title)
688	if G2frame.qPlot:
689	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
690	else:
691	if 'C' in ParmList[0]['Type'][0]:
692	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
693	else:
694	Plot.set_xlabel(r'TOF, $\mathsf{\mu}$s',fontsize=14)
695	if G2frame.Weight:
696	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=14)
697	else:
698	if 'C' in ParmList[0]['Type'][0]:
699	Plot.set_ylabel('Intensity',fontsize=14)
700	else:
701	Plot.set_ylabel('Normalized intensity',fontsize=14)
702	if G2frame.Contour:
703	ContourZ = []
704	ContourY = []
705	Nseq = 0
706	if len(PlotList) < 2:
707	G2frame.Contour = False
708	for N,Pattern in enumerate(PlotList):
709	Parms = ParmList[N]
710	if 'C' in Parms['Type'][0]:
711	wave = G2mth.getWave(Parms)
712	else:
713	difC = Parms['difC'][1]
714	ifpicked = False
715	LimitId = 0
716	xye = np.array(Pattern[1])
717	if PickId:
718	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
719	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
720	if G2frame.qPlot:
721	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
722	if 'C' in Parms['Type'][0]:
723	X = 4np.pinpsind((xye[0]-Parms['Zero'][1])/2.0)/wave
724	else:
725	X = 2np.piParms['difC'][1]/(xye[0]-Parms['Zero'][1])
726	else:
727	X = xye[0]-Parms['Zero'][1]
728	if not lenX:
729	lenX = len(X)
730	Y = xye[1]+offset*N
731	if LimitId:
732	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
733	if G2frame.qPlot:
734	if 'C' in Parms['Type'][0]:
735	limits = 4np.pinpsind(limits/2.0)/wave
736	else:
737	limits = 2np.pidifC/limits
738	Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.))
739	Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))
740	if G2frame.Contour:
741
742	if lenX == len(X):
743	ContourY.append(N)
744	ContourZ.append(Y)
745	ContourX = X
746	Nseq += 1
747	Plot.set_ylabel('Data sequence',fontsize=12)
748	else:
749	X += G2frame.Offset[1].005N
750	if ifpicked:
751	Z = xye[3]+offset*N
752	W = xye[4]+offset*N
753	D = xye[5]-Ymax*G2frame.delOffset
754	if G2frame.logPlot:
755	Plot.semilogy(X,Y,colors[N%6]+'+',picker=3.,clip_on=False,nonposy='mask')
756	Plot.semilogy(X,Z,colors[(N+1)%6],picker=False,nonposy='mask')
757	Plot.semilogy(X,W,colors[(N+2)%6],picker=False,nonposy='mask')
758	elif G2frame.Weight:
759	DY = xye[1]*np.sqrt(xye[2])
760	DYmax = max(DY)
761	DZ = xye[3]*np.sqrt(xye[2])
762	DS = xye[5]np.sqrt(xye[2])-DYmaxG2frame.delOffset
763	Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False)
764	Plot.plot(X,DZ,colors[(N+1)%6],picker=False)
765	Plot.plot(X,DS,colors[(N+3)%6],picker=False)
766	Plot.axhline(0.,color=wx.BLACK)
767	else:
768	if G2frame.SubBack:
769	Plot.plot(X,Y-W,colors[N%6]+'+',picker=3.,clip_on=False)
770	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False)
771	else:
772	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
773	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
774	Plot.plot(X,W,colors[(N+2)%6],picker=False)
775	Plot.plot(X,D,colors[(N+3)%6],picker=False)
776	Plot.axhline(0.,color=wx.BLACK)
777	Page.canvas.SetToolTipString('')
778	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
779	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
780	Page.canvas.SetToolTipString(tip)
781	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
782	for item in data:
783	if G2frame.qPlot:
784	if 'C' in Parms['Type'][0]:
785	Lines.append(Plot.axvline(4math.pisind(item[0]/2.)/wave,color=colors[N%6],picker=2.))
786	else:
787	Lines.append(Plot.axvline(2math.pidifC/item[0],color=colors[N%6],picker=2.))
788	else:
789	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
790	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
791	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
792	Page.canvas.SetToolTipString(tip)
793	data = G2frame.LimitsTable.GetData()
794	else:
795	if G2frame.logPlot:
796	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='clip')
797	else:
798	Plot.plot(X,Y,colors[N%6],picker=False)
799	if PickId and not G2frame.Contour:
800	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
801	if 'C' in Parms['Type'][0]:
802	wave = G2mth.getWave(Parms)
803	else:
804	difC = Parms['difC'][1]
805	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
806	peaks = np.array((G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))))
807	for peak in peaks:
808	if G2frame.qPlot:
809	Plot.axvline(4np.pisind(peak[0]/2.0)/wave,color='b')
810	else:
811	Plot.axvline(peak[0],color='b')
812	for hkl in G2frame.HKL:
813	if G2frame.qPlot:
814	Plot.axvline(4np.pisind(hkl[5]/2.0)/wave,color='r',dashes=(5,5))
815	else:
816	Plot.axvline(hkl[5],color='r',dashes=(5,5))
817	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
818	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
819	refColors=['b','r','c','g','m','k']
820	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
821	for pId,phase in enumerate(Phases):
822	peaks = Phases[phase]
823	if not peaks:
824	continue
825	peak = np.array([[peak[4],peak[5]] for peak in peaks])
826	pos = G2frame.refOffset-pIdYmaxG2frame.refDelt*np.ones_like(peak)
827	if G2frame.qPlot:
828	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
829	else:
830	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
831	if len(Phases):
832	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
833	if handles:
834	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
835
836	if G2frame.Contour:
837	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
838	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
839	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
840	Page.figure.colorbar(Img)
841	else:
842	G2frame.Lines = Lines
843	if not newPlot:
844	Page.toolbar.push_current()
845	Plot.set_xlim(xylim[0])
846	Plot.set_ylim(xylim[1])
847	xylim = []
848	Page.toolbar.push_current()
849	Page.toolbar.draw()
850	else:
851	Page.canvas.draw()
852	# G2frame.Pwdr = True
853
854	################################################################################
855	##### PlotDeltSig
856	################################################################################
857
858	def PlotDeltSig(G2frame,kind):
859	try:
860	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
861	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
862	Page.figure.clf()
863	Plot = Page.figure.gca() #get a fresh plot after clf()
864	except ValueError:
865	newPlot = True
866	G2frame.Cmax = 1.0
867	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
868	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
869	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
870	Page.Choice = None
871	PatternId = G2frame.PatternId
872	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
873	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
874	wtFactor = Pattern[0]['wtFactor']
875	if kind == 'PWDR':
876	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
877	xye = np.array(Pattern[1])
878	xmin = np.searchsorted(xye[0],limits[0])
879	xmax = np.searchsorted(xye[0],limits[1])
880	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
881	elif kind == 'HKLF':
882	refl = Pattern[1]
883	DS = []
884	for ref in refl:
885	if ref[6] > 0.:
886	DS.append((ref[5]-ref[7])/ref[6])
887	Page.SetFocus()
888	G2frame.G2plotNB.status.DestroyChildren()
889	DS.sort()
890	EDS = np.zeros_like(DS)
891	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
892	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
893	T = np.sqrt(np.log(1.0/DX**2))
894	top = 2.515517+0.802853T+0.010328T**2
895	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
896	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
897	low1 = np.searchsorted(EDS,-1.)
898	hi1 = np.searchsorted(EDS,1.)
899	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
900	frac = 100.*(hi1-low1)/len(DS)
901	G2frame.G2plotNB.status.SetStatusText( \
902	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
903	Plot.set_title('Normal probability for '+Pattern[-1])
904	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
905	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
906	Plot.plot(EDS,DS,'r+',label='result')
907	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
908	Plot.legend(loc='upper left')
909	np.seterr(invalid='warn')
910	Page.canvas.draw()
911
912	################################################################################
913	##### PlotISFG
914	################################################################################
915
916	def PlotISFG(G2frame,newPlot=False,type=''):
917	''' PLotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
918	or multiple plots with waterfall and contour plots as options
919	'''
920	if not type:
921	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
922	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
923	return
924	superMinusOne = unichr(0xaf)+unichr(0xb9)
925
926	def OnPlotKeyPress(event):
927	newPlot = False
928	if event.key == 'u':
929	if G2frame.Contour:
930	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
931	elif G2frame.Offset[0] < 100.:
932	G2frame.Offset[0] += 1.
933	elif event.key == 'd':
934	if G2frame.Contour:
935	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
936	elif G2frame.Offset[0] > 0.:
937	G2frame.Offset[0] -= 1.
938	elif event.key == 'l':
939	G2frame.Offset[1] -= 1.
940	elif event.key == 'r':
941	G2frame.Offset[1] += 1.
942	elif event.key == 'o':
943	G2frame.Offset = [0,0]
944	elif event.key == 'c':
945	newPlot = True
946	if G2frame.Contour:
947	G2frame.Contour = False
948	else:
949	G2frame.Contour = True
950	G2frame.SinglePlot = False
951	G2frame.Offset = [0.,0.]
952	elif event.key == 's':
953	if G2frame.Contour:
954	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
955	choice.sort()
956	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
957	if dlg.ShowModal() == wx.ID_OK:
958	sel = dlg.GetSelection()
959	G2frame.ContourColor = choice[sel]
960	else:
961	G2frame.ContourColor = 'Paired'
962	dlg.Destroy()
963	else:
964	if G2frame.SinglePlot:
965	G2frame.SinglePlot = False
966	else:
967	G2frame.SinglePlot = True
968	elif event.key == 'i': #for smoothing contour plot
969	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
970	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
971	'mitchell','sinc','lanczos']
972	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
973	if dlg.ShowModal() == wx.ID_OK:
974	sel = dlg.GetSelection()
975	G2frame.Interpolate = choice[sel]
976	else:
977	G2frame.Interpolate = 'nearest'
978	dlg.Destroy()
979	elif event.key == 't' and not G2frame.Contour:
980	if G2frame.Legend:
981	G2frame.Legend = False
982	else:
983	G2frame.Legend = True
984
985
986	PlotISFG(G2frame,newPlot=newPlot,type=type)
987
988	def OnKeyBox(event):
989	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
990	event.key = cb.GetValue()[0]
991	cb.SetValue(' key press')
992	wx.CallAfter(OnPlotKeyPress,event)
993
994	def OnMotion(event):
995	xpos = event.xdata
996	if xpos: #avoid out of frame mouse position
997	ypos = event.ydata
998	Page.canvas.SetCursor(wx.CROSS_CURSOR)
999	try:
1000	if G2frame.Contour:
1001	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
1002	else:
1003	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
1004	except TypeError:
1005	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1006
1007	xylim = []
1008	try:
1009	plotNum = G2frame.G2plotNB.plotList.index(type)
1010	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1011	if not newPlot:
1012	Plot = Page.figure.gca() #get previous plot & get limits
1013	xylim = Plot.get_xlim(),Plot.get_ylim()
1014	Page.figure.clf()
1015	Plot = Page.figure.gca()
1016	except ValueError:
1017	newPlot = True
1018	G2frame.Cmax = 1.0
1019	Plot = G2frame.G2plotNB.addMpl(type).gca()
1020	plotNum = G2frame.G2plotNB.plotList.index(type)
1021	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1022	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1023	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1024
1025	Page.SetFocus()
1026	G2frame.G2plotNB.status.DestroyChildren()
1027	if G2frame.Contour:
1028	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
1029	'i: interpolation method','s: color scheme','c: contour off')
1030	else:
1031	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
1032	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
1033	Page.keyPress = OnPlotKeyPress
1034	PatternId = G2frame.PatternId
1035	PickId = G2frame.PickId
1036	Plot.set_title(type)
1037	if type == 'G(R)':
1038	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
1039	else:
1040	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
1041	Plot.set_ylabel(r''+type,fontsize=14)
1042	colors=['b','g','r','c','m','k']
1043	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
1044	Pattern = []
1045	if G2frame.SinglePlot:
1046	name = G2frame.PatternTree.GetItemText(PatternId)
1047	name = type+name[4:]
1048	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
1049	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1050	if Pattern:
1051	Pattern.append(name)
1052	PlotList = [Pattern,]
1053	else:
1054	PlotList = []
1055	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1056	while item:
1057	if 'PDF' in G2frame.PatternTree.GetItemText(item):
1058	name = type+G2frame.PatternTree.GetItemText(item)[4:]
1059	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
1060	Pattern = G2frame.PatternTree.GetItemPyData(Id)
1061	if Pattern:
1062	Pattern.append(name)
1063	PlotList.append(Pattern)
1064	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1065	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
1066	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
1067	Xb = [0.,10.]
1068	Yb = [0.,-40.np.pinumbDen]
1069	Ymax = 1.0
1070	lenX = 0
1071	for Pattern in PlotList:
1072	xye = Pattern[1]
1073	Ymax = max(Ymax,max(xye[1]))
1074	offset = G2frame.Offset[0]*Ymax/100.0
1075	if G2frame.Contour:
1076	ContourZ = []
1077	ContourY = []
1078	Nseq = 0
1079	for N,Pattern in enumerate(PlotList):
1080	xye = Pattern[1]
1081	if PickId:
1082	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1083	X = xye[0]
1084	if not lenX:
1085	lenX = len(X)
1086	Y = xye[1]+offset*N
1087	if G2frame.Contour:
1088	if lenX == len(X):
1089	ContourY.append(N)
1090	ContourZ.append(Y)
1091	ContourX = X
1092	Nseq += 1
1093	Plot.set_ylabel('Data sequence',fontsize=12)
1094	else:
1095	X = xye[0]+G2frame.Offset[1].005N
1096	if ifpicked:
1097	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1098	Page.canvas.SetToolTipString('')
1099	else:
1100	if G2frame.Legend:
1101	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
1102	else:
1103	Plot.plot(X,Y,colors[N%6],picker=False)
1104	if type == 'G(R)':
1105	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
1106	elif type == 'F(Q)':
1107	Plot.axhline(0.,color=wx.BLACK)
1108	elif type == 'S(Q)':
1109	Plot.axhline(1.,color=wx.BLACK)
1110	if G2frame.Contour:
1111	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1112	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1113	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1114	Page.figure.colorbar(Img)
1115	elif G2frame.Legend:
1116	Plot.legend(loc='best')
1117	if not newPlot:
1118	Page.toolbar.push_current()
1119	Plot.set_xlim(xylim[0])
1120	Plot.set_ylim(xylim[1])
1121	xylim = []
1122	Page.toolbar.push_current()
1123	Page.toolbar.draw()
1124	else:
1125	Page.canvas.draw()
1126
1127	################################################################################
1128	##### PlotXY
1129	################################################################################
1130
1131	def PlotXY(G2frame,XY,newPlot=False,type=''):
1132	'''simple plot of xy data, used for diagnostic purposes
1133	'''
1134	def OnMotion(event):
1135	xpos = event.xdata
1136	if xpos: #avoid out of frame mouse position
1137	ypos = event.ydata
1138	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1139	try:
1140	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,type,ypos),1)
1141	except TypeError:
1142	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
1143
1144	try:
1145	plotNum = G2frame.G2plotNB.plotList.index(type)
1146	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1147	if not newPlot:
1148	Plot = Page.figure.gca()
1149	xylim = Plot.get_xlim(),Plot.get_ylim()
1150	Page.figure.clf()
1151	Plot = Page.figure.gca()
1152	except ValueError:
1153	newPlot = True
1154	Plot = G2frame.G2plotNB.addMpl(type).gca()
1155	plotNum = G2frame.G2plotNB.plotList.index(type)
1156	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1157	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1158
1159	Page.Choice = None
1160	Page.SetFocus()
1161	G2frame.G2plotNB.status.DestroyChildren()
1162	Plot.set_title(type)
1163	Plot.set_xlabel(r'X',fontsize=14)
1164	Plot.set_ylabel(r''+type,fontsize=14)
1165	colors=['b','g','r','c','m','k']
1166	Ymax = 1.0
1167	lenX = 0
1168	X,Y = XY[:2]
1169	Ymax = max(Ymax,max(Y))
1170	Plot.plot(X,Y,'k',picker=False)
1171	if not newPlot:
1172	Page.toolbar.push_current()
1173	Plot.set_xlim(xylim[0])
1174	Plot.set_ylim(xylim[1])
1175	xylim = []
1176	Page.toolbar.push_current()
1177	Page.toolbar.draw()
1178	else:
1179	Page.canvas.draw()
1180
1181	################################################################################
1182	##### PlotPowderLines
1183	################################################################################
1184
1185	def PlotPowderLines(G2frame):
1186	''' plotting of powder lines (i.e. no powder pattern) as sticks
1187	'''
1188	global HKL
1189
1190	def OnMotion(event):
1191	xpos = event.xdata
1192	if xpos: #avoid out of frame mouse position
1193	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1194	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
1195	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
1196	found = []
1197	if len(HKL):
1198	view = Page.toolbar._views.forward()[0][:2]
1199	wid = view[1]-view[0]
1200	found = HKL[np.where(np.fabs(HKL.T[5]-xpos) < 0.002*wid)]
1201	if len(found):
1202	h,k,l = found[0][:3]
1203	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1204	else:
1205	Page.canvas.SetToolTipString('')
1206
1207	try:
1208	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
1209	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1210	Page.figure.clf()
1211	Plot = Page.figure.gca()
1212	except ValueError:
1213	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
1214	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
1215	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1216	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1217
1218	Page.Choice = None
1219	Page.SetFocus()
1220	Plot.set_title('Powder Pattern Lines')
1221	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
1222	PickId = G2frame.PickId
1223	PatternId = G2frame.PatternId
1224	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1225	for peak in peaks:
1226	Plot.axvline(peak[0],color='b')
1227	HKL = np.array(G2frame.HKL)
1228	for hkl in G2frame.HKL:
1229	Plot.axvline(hkl[5],color='r',dashes=(5,5))
1230	xmin = peaks[0][0]
1231	xmax = peaks[-1][0]
1232	delt = xmax-xmin
1233	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
1234	Plot.set_xlim(xlim)
1235	Page.canvas.draw()
1236	Page.toolbar.push_current()
1237
1238	################################################################################
1239	##### PlotPeakWidths
1240	################################################################################
1241
1242	def PlotPeakWidths(G2frame):
1243	''' Plotting of instrument broadening terms as function of 2-theta
1244	Seen when "Instrument Parameters" chosen from powder pattern data tree
1245	'''
1246	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
1247	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
1248	gamFW = lambda s,g: np.exp(np.log(s*5+2.69269s*4g+2.42843s3g*2+4.47163s*2g*3+0.07842sg4+g*5)/5.)
1249	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
1250	PatternId = G2frame.PatternId
1251	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1252	if limitID:
1253	limits = G2frame.PatternTree.GetItemPyData(limitID)
1254	else:
1255	return
1256	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
1257	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1258	if 'C' in Parms['Type'][0]:
1259	lam = G2mth.getWave(Parms)
1260	else:
1261	difC = Parms['difC'][0]
1262	peakID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
1263	if peakID:
1264	peaks = G2frame.PatternTree.GetItemPyData(peakID)
1265	else:
1266	peaks = []
1267
1268	try:
1269	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
1270	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1271	Page.figure.clf()
1272	Plot = Page.figure.gca()
1273	except ValueError:
1274	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
1275	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
1276	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1277	Page.Choice = None
1278	Page.SetFocus()
1279
1280	Page.canvas.SetToolTipString('')
1281	colors=['b','g','r','c','m','k']
1282	X = []
1283	Y = []
1284	Z = []
1285	W = []
1286	if 'C' in Parms['Type'][0]:
1287	Plot.set_title('Instrument and sample peak widths')
1288	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
1289	Plot.set_ylabel(r'$\Delta q/q, \Delta d/d$',fontsize=14)
1290	try:
1291	Xmin,Xmax = limits[1]
1292	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
1293	Q = 4.np.pinpsind(X/2.)/lam
1294	Z = np.ones_like(X)
1295	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
1296	s = 1.17741np.sqrt(data[4])np.pi/18000.
1297	g = data[6]*np.pi/18000.
1298	G = gamFW(g,s)
1299	Y = s/nptand(X/2.)
1300	Z = g/nptand(X/2.)
1301	W = G/nptand(X/2.)
1302	Plot.plot(Q,Y,color='r',label='Gaussian')
1303	Plot.plot(Q,Z,color='g',label='Lorentzian')
1304	Plot.plot(Q,W,color='b',label='G+L')
1305
1306	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
1307	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
1308	gf = fit[6]*np.pi/18000.
1309	Gf = gamFW(gf,sf)
1310	Yf = sf/nptand(X/2.)
1311	Zf = gf/nptand(X/2.)
1312	Wf = Gf/nptand(X/2.)
1313	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
1314	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
1315	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
1316
1317	X = []
1318	Y = []
1319	Z = []
1320	W = []
1321	V = []
1322	for peak in peaks:
1323	X.append(4.0math.pisind(peak[0]/2.0)/lam)
1324	try:
1325	s = 1.17741math.sqrt(peak[4])math.pi/18000.
1326	except ValueError:
1327	s = 0.01
1328	g = peak[6]*math.pi/18000.
1329	G = gamFW(g,s)
1330	Y.append(s/tand(peak[0]/2.))
1331	Z.append(g/tand(peak[0]/2.))
1332	W.append(G/tand(peak[0]/2.))
1333	if len(peaks):
1334	Plot.plot(X,Y,'+',color='r',label='G peak')
1335	Plot.plot(X,Z,'+',color='g',label='L peak')
1336	Plot.plot(X,W,'+',color='b',label='G+L peak')
1337	Plot.legend(loc='best')
1338	Page.canvas.draw()
1339	except ValueError:
1340	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
1341	'%.3f'%(2*theta)
1342	G2frame.G2plotNB.Delete('Peak Widths')
1343	else:
1344	Plot.set_title('Instrument and sample peak coefficients')
1345	Plot.set_xlabel(r'$q, \AA^{-1}$',fontsize=14)
1346	Plot.set_ylabel(r'$\alpha, \beta, \Delta q/q, \Delta d/d$',fontsize=14)
1347	Xmin,Xmax = limits[1]
1348	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
1349	Z = np.ones_like(T)
1350	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
1351	ds = T/difC
1352	Q = 2.*np.pi/ds
1353	A = data[4]
1354	B = data[6]
1355	S = 1.17741*np.sqrt(data[8])/T
1356	G = data[10]/T
1357	Plot.plot(Q,A,color='r',label='Alpha')
1358	Plot.plot(Q,B,color='g',label='Beta')
1359	Plot.plot(Q,S,color='b',label='Gaussian')
1360	Plot.plot(Q,G,color='m',label='Lorentzian')
1361
1362	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
1363	ds = T/difC
1364	Q = 2.*np.pi/ds
1365	Af = fit[4]
1366	Bf = fit[6]
1367	Sf = 1.17741*np.sqrt(fit[8])/T
1368	Gf = fit[10]/T
1369	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
1370	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
1371	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
1372	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
1373
1374	T = []
1375	A = []
1376	B = []
1377	S = []
1378	G = []
1379	W = []
1380	Q = []
1381	V = []
1382	for peak in peaks:
1383	T.append(peak[0])
1384	A.append(peak[4])
1385	B.append(peak[6])
1386	Q.append(2.np.pidifC/peak[0])
1387	S.append(1.17741*np.sqrt(peak[8])/peak[0])
1388	G.append(peak[10]/peak[0])
1389
1390
1391	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
1392	Plot.plot(Q,B,'+',color='g',label='Beta peak')
1393	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
1394	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
1395	Plot.legend(loc='best')
1396	Page.canvas.draw()
1397
1398
1399	################################################################################
1400	##### PlotSizeStrainPO
1401	################################################################################
1402
1403	def PlotSizeStrainPO(G2frame,data,Start=False):
1404	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
1405	'''
1406
1407	PatternId = G2frame.PatternId
1408	generalData = data['General']
1409	SGData = generalData['SGData']
1410	SGLaue = SGData['SGLaue']
1411	if Start: #initialize the spherical harmonics qlmn arrays
1412	ptx.pyqlmninit()
1413	Start = False
1414	# MuStrKeys = G2spc.MustrainNames(SGData)
1415	cell = generalData['Cell'][1:]
1416	A,B = G2lat.cell2AB(cell[:6])
1417	Vol = cell[6]
1418	useList = data['Histograms']
1419	phase = generalData['Name']
1420	plotType = generalData['Data plot type']
1421	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
1422	for ptype in plotDict:
1423	G2frame.G2plotNB.Delete(ptype)
1424	if plotType in ['None']:
1425	return
1426
1427	for item in useList:
1428	if useList[item]['Show']:
1429	break
1430	else:
1431	return #nothing to show!!
1432
1433	numPlots = len(useList)
1434
1435	if plotType in ['Mustrain','Size']:
1436	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
1437	else:
1438	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
1439	plotNum = G2frame.G2plotNB.plotList.index(plotType)
1440	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1441	Page.Choice = None
1442	Page.SetFocus()
1443	G2frame.G2plotNB.status.SetStatusText('',1)
1444	if not Page.IsShown():
1445	Page.Show()
1446
1447	for item in useList:
1448	if useList[item]['Show']:
1449	PHI = np.linspace(0.,360.,30,True)
1450	PSI = np.linspace(0.,180.,30,True)
1451	X = np.outer(npsind(PHI),npsind(PSI))
1452	Y = np.outer(npcosd(PHI),npsind(PSI))
1453	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
1454	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
1455	coeff = useList[item][plotDict[plotType]]
1456	except KeyError:
1457	break
1458	if plotType in ['Mustrain','Size']:
1459	if coeff[0] == 'isotropic':
1460	X *= coeff[1][0]
1461	Y *= coeff[1][0]
1462	Z *= coeff[1][0]
1463	elif coeff[0] == 'uniaxial':
1464
1465	def uniaxCalc(xyz,iso,aniso,axes):
1466	Z = np.array(axes)
1467	cp = abs(np.dot(xyz,Z))
1468	sp = np.sqrt(1.-cp**2)
1469	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
1470	return R*xyz
1471
1472	iso,aniso = coeff[1][:2]
1473	axes = np.inner(A,np.array(coeff[3]))
1474	axes /= nl.norm(axes)
1475	Shkl = np.array(coeff[1])
1476	XYZ = np.dstack((X,Y,Z))
1477	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
1478	X,Y,Z = np.dsplit(XYZ,3)
1479	X = X[:,:,0]
1480	Y = Y[:,:,0]
1481	Z = Z[:,:,0]
1482
1483	elif coeff[0] == 'ellipsoidal':
1484
1485	def ellipseCalc(xyz,E,R):
1486	XYZ = xyz*E.T
1487	return np.inner(XYZ.T,R)
1488
1489	S6 = coeff[4]
1490	Sij = G2lat.U6toUij(S6)
1491	E,R = nl.eigh(Sij)
1492	XYZ = np.dstack((X,Y,Z))
1493	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
1494	X,Y,Z = np.dsplit(XYZ,3)
1495	X = X[:,:,0]
1496	Y = Y[:,:,0]
1497	Z = Z[:,:,0]
1498
1499	elif coeff[0] == 'generalized':
1500
1501	def genMustrain(xyz,SGData,A,Shkl):
1502	uvw = np.inner(A.T,xyz)
1503	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
1504	sum = np.sum(np.multiply(Shkl,Strm))
1505	sum = np.where(sum > 0.01,sum,0.01)
1506	sum = np.sqrt(sum)*math.pi/0.018 #centidegrees to radians!
1507	return sum*xyz
1508
1509	Shkl = np.array(coeff[4])
1510	if np.any(Shkl):
1511	XYZ = np.dstack((X,Y,Z))
1512	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
1513	X,Y,Z = np.dsplit(XYZ,3)
1514	X = X[:,:,0]
1515	Y = Y[:,:,0]
1516	Z = Z[:,:,0]
1517
1518	if np.any(X) and np.any(Y) and np.any(Z):
1519	errFlags = np.seterr(all='ignore')
1520	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
1521	np.seterr(all='ignore')
1522	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
1523	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
1524	Plot.set_xlim3d(XYZlim)
1525	Plot.set_ylim3d(XYZlim)
1526	Plot.set_zlim3d(XYZlim)
1527	Plot.set_aspect('equal')
1528	if plotType == 'Size':
1529	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
1530	Plot.set_xlabel(r'X, $\mu$m')
1531	Plot.set_ylabel(r'Y, $\mu$m')
1532	Plot.set_zlabel(r'Z, $\mu$m')
1533	else:
1534	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
1535	Plot.set_xlabel(r'X, $\mu$strain')
1536	Plot.set_ylabel(r'Y, $\mu$strain')
1537	Plot.set_zlabel(r'Z, $\mu$strain')
1538	else:
1539	h,k,l = generalData['POhkl']
1540	if coeff[0] == 'MD':
1541	print 'March-Dollase preferred orientation plot'
1542
1543	else:
1544	PH = np.array(generalData['POhkl'])
1545	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
1546	SHCoef = {}
1547	for item in coeff[5]:
1548	L,N = eval(item.strip('C'))
1549	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
1550	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1551	X = np.linspace(0,90.0,26)
1552	Y = G2lat.polfcal(ODFln,'0',X,0.0)
1553	Plot.plot(X,Y,color='k',label=str(PH))
1554	Plot.legend(loc='best')
1555	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase)
1556	Plot.set_xlabel(r'$\psi$',fontsize=16)
1557	Plot.set_ylabel('MRD',fontsize=14)
1558	Page.canvas.draw()
1559
1560	################################################################################
1561	##### PlotTexture
1562	################################################################################
1563
1564	def PlotTexture(G2frame,data,Start=False):
1565	'''Pole figure, inverse pole figure, 3D pole distribution and 3D inverse pole distribution
1566	plotting.
1567	dict generalData contains all phase info needed which is in data
1568	'''
1569
1570	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
1571	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
1572	PatternId = G2frame.PatternId
1573	generalData = data['General']
1574	SGData = generalData['SGData']
1575	textureData = generalData['SH Texture']
1576	G2frame.G2plotNB.Delete('Texture')
1577	if not textureData['Order']:
1578	return #no plot!!
1579	SHData = generalData['SH Texture']
1580	SHCoef = SHData['SH Coeff'][1]
1581	cell = generalData['Cell'][1:7]
1582	Amat,Bmat = G2lat.cell2AB(cell)
1583	sq2 = 1.0/math.sqrt(2.0)
1584
1585	def rp2xyz(r,p):
1586	z = npcosd(r)
1587	xy = np.sqrt(1.-z**2)
1588	return xynpsind(p),xynpcosd(p),z
1589
1590	def OnMotion(event):
1591	SHData = data['General']['SH Texture']
1592	if event.xdata and event.ydata: #avoid out of frame errors
1593	xpos = event.xdata
1594	ypos = event.ydata
1595	if 'Inverse' in SHData['PlotType']:
1596	r = xpos2+ypos2
1597	if r <= 1.0:
1598	if 'equal' in G2frame.Projection:
1599	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
1600	else:
1601	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
1602	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
1603	xyz = np.inner(Amat.T,np.array([rp2xyz(r,p)]))
1604	y,x,z = list(xyz/np.max(np.abs(xyz)))
1605
1606	G2frame.G2plotNB.status.SetFields(['',
1607	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
1608
1609	elif 'Axial' in SHData['PlotType']:
1610	pass
1611
1612	else: #ordinary pole figure
1613	z = xpos2+ypos2
1614	if z <= 1.0:
1615	z = np.sqrt(z)
1616	if 'equal' in G2frame.Projection:
1617	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
1618	else:
1619	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
1620	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
1621	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
1622
1623	try:
1624	plotNum = G2frame.G2plotNB.plotList.index('Texture')
1625	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1626	Page.figure.clf()
1627	Plot = Page.figure.gca()
1628	if not Page.IsShown():
1629	Page.Show()
1630	except ValueError:
1631	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
1632	plotNum = G2frame.G2plotNB.plotList.index('Texture')
1633	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1634	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1635
1636	Page.Choice = None
1637	Page.SetFocus()
1638	G2frame.G2plotNB.status.SetFields(['',''])
1639	PH = np.array(SHData['PFhkl'])
1640	phi,beta = G2lat.CrsAng(PH,cell,SGData)
1641	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
1642	PX = np.array(SHData['PFxyz'])
1643	gam = atan2d(PX[0],PX[1])
1644	xy = math.sqrt(PX[0]2+PX[1]2)
1645	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
1646	psi = asind(xy/xyz)
1647	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
1648	if 'Axial' in SHData['PlotType']:
1649	X = np.linspace(0,90.0,26)
1650	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
1651	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
1652	Plot.legend(loc='best')
1653	Plot.set_title('Axial distribution for HKL='+str(SHData['PFhkl']))
1654	Plot.set_xlabel(r'$\psi$',fontsize=16)
1655	Plot.set_ylabel('MRD',fontsize=14)
1656
1657	else:
1658	npts = 201
1659	if 'Inverse' in SHData['PlotType']:
1660	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1661	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1662	if 'equal' in G2frame.Projection:
1663	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
1664	else:
1665	R = np.where(R <= 1.,2.*npatand(R),0.0)
1666	Z = np.zeros_like(R)
1667	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
1668	Z = np.reshape(Z,(npts,npts))
1669	CS = Plot.contour(Y,X,Z,aspect='equal')
1670	Plot.clabel(CS,fontsize=9,inline=1)
1671	try:
1672	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
1673	except ValueError:
1674	pass
1675	Page.figure.colorbar(Img)
1676	Plot.set_title('Inverse pole figure for XYZ='+str(SHData['PFxyz']))
1677	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
1678
1679	else:
1680	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
1681	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
1682	if 'equal' in G2frame.Projection:
1683	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
1684	else:
1685	R = np.where(R <= 1.,2.*npatand(R),0.0)
1686	Z = np.zeros_like(R)
1687	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
1688	Z = np.reshape(Z,(npts,npts))
1689	try:
1690	CS = Plot.contour(Y,X,Z,aspect='equal')
1691	Plot.clabel(CS,fontsize=9,inline=1)
1692	except ValueError:
1693	pass
1694	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
1695	Page.figure.colorbar(Img)
1696	Plot.set_title('Pole figure for HKL='+str(SHData['PFhkl']))
1697	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
1698	Page.canvas.draw()
1699
1700	################################################################################
1701	##### PlotCovariance
1702	################################################################################
1703
1704	def PlotCovariance(G2frame,Data={}):
1705	if not Data:
1706	Data = G2frame.PatternTree.GetItemPyData(
1707	G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance'))
1708	if not Data:
1709	print 'No covariance matrix available'
1710	return
1711	varyList = Data['varyList']
1712	values = Data['variables']
1713	Xmax = len(varyList)
1714	covMatrix = Data['covMatrix']
1715	sig = np.sqrt(np.diag(covMatrix))
1716	xvar = np.outer(sig,np.ones_like(sig))
1717	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
1718	title = ' for\n'+Data['title']
1719	newAtomDict = Data['newAtomDict']
1720
1721	def OnPlotKeyPress(event):
1722	newPlot = False
1723	if event.key == 's':
1724	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1725	choice.sort()
1726	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1727	if dlg.ShowModal() == wx.ID_OK:
1728	sel = dlg.GetSelection()
1729	G2frame.VcovColor = choice[sel]
1730	else:
1731	G2frame.VcovColor = 'RdYlGn'
1732	dlg.Destroy()
1733	PlotCovariance(G2frame)
1734
1735	def OnMotion(event):
1736	if event.button:
1737	ytics = imgAx.get_yticks()
1738	ytics = np.where(ytics<len(varyList),ytics,-1)
1739	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
1740	imgAx.set_yticklabels(ylabs)
1741	if event.xdata and event.ydata: #avoid out of frame errors
1742	xpos = int(event.xdata+.5)
1743	ypos = int(event.ydata+.5)
1744	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
1745	if xpos == ypos:
1746	value = values[xpos]
1747	name = varyList[xpos]
1748	if varyList[xpos] in newAtomDict:
1749	name,value = newAtomDict[name]
1750	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
1751	else:
1752	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
1753	Page.canvas.SetToolTipString(msg)
1754	G2frame.G2plotNB.status.SetFields(['',msg])
1755
1756	try:
1757	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
1758	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1759	Page.figure.clf()
1760	Plot = Page.figure.gca()
1761	if not Page.IsShown():
1762	Page.Show()
1763	except ValueError:
1764	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
1765	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
1766	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1767	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1768	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1769	Page.Choice = ['s: to change colors']
1770	Page.keyPress = OnPlotKeyPress
1771	Page.SetFocus()
1772	G2frame.G2plotNB.status.SetFields(['',''])
1773	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
1774	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
1775	vmin=-1.,vmax=1.)
1776	imgAx = Img.get_axes()
1777	ytics = imgAx.get_yticks()
1778	ylabs = [varyList[int(i)] for i in ytics[:-1]]
1779	imgAx.set_yticklabels(ylabs)
1780	colorBar = Page.figure.colorbar(Img)
1781	Plot.set_title('V-Cov matrix'+title)
1782	Plot.set_xlabel('Variable number')
1783	Plot.set_ylabel('Variable name')
1784	Page.canvas.draw()
1785
1786	################################################################################
1787	##### PlotTorsion
1788	################################################################################
1789
1790	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
1791
1792	global names
1793	names = Names
1794	sum = np.sum(Torsion)
1795	torsion = np.log(2*Torsion+1.)/sum
1796	tMin = np.min(torsion)
1797	tMax = np.max(torsion)
1798	torsion = 3.*(torsion-tMin)/(tMax-tMin)
1799	X = np.linspace(0.,360.,num=45)
1800
1801	def OnMotion(event):
1802	if event.xdata and event.ydata: #avoid out of frame errors
1803	xpos = event.xdata
1804	ypos = event.ydata
1805	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
1806	Page.canvas.SetToolTipString(msg)
1807	G2frame.G2plotNB.status.SetFields(['',msg])
1808	if len(Angles):
1809	fX = np.where(np.fabs(Angles-xpos)<1.0)[0]
1810	if len(fX):
1811	msg = 'atoms:'+names[fX[0]-1]
1812	Page.canvas.SetToolTipString(msg)
1813
1814	try:
1815	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
1816	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1817	Page.figure.clf()
1818	Plot = Page.figure.gca()
1819	if not Page.IsShown():
1820	Page.Show()
1821	except ValueError:
1822	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
1823	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
1824	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1825	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1826
1827	Page.SetFocus()
1828	G2frame.G2plotNB.status.SetFields(['',''])
1829	Plot.plot(X,torsion,'b+')
1830	if len(Coeff):
1831	X2 = np.linspace(0.,360.,45)
1832	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
1833	Plot.plot(X2,Y2,'r')
1834	if len(Angles):
1835	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
1836	Plot.plot(Angles,Eval,'ro')
1837	Plot.set_xlim((0.,360.))
1838	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
1839	Plot.set_xlabel('angle',fontsize=16)
1840	Plot.set_ylabel('Energy',fontsize=16)
1841	Page.canvas.draw()
1842
1843	################################################################################
1844	##### PlotRama
1845	################################################################################
1846
1847	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
1848
1849	global names
1850	names = Names
1851	rama = np.log(2*Rama+1.)
1852	ramaMax = np.max(rama)
1853	rama = np.reshape(rama,(45,45))
1854	global Phi,Psi
1855	Phi = []
1856	Psi = []
1857
1858	def OnPlotKeyPress(event):
1859	newPlot = False
1860	if event.key == 's':
1861	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1862	choice.sort()
1863	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1864	if dlg.ShowModal() == wx.ID_OK:
1865	sel = dlg.GetSelection()
1866	G2frame.RamaColor = choice[sel]
1867	else:
1868	G2frame.RamaColor = 'RdYlGn'
1869	dlg.Destroy()
1870	PlotRama(G2frame,phaseName,Rama)
1871
1872	def OnMotion(event):
1873	if event.xdata and event.ydata: #avoid out of frame errors
1874	xpos = event.xdata
1875	ypos = event.ydata
1876	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
1877	Page.canvas.SetToolTipString(msg)
1878	G2frame.G2plotNB.status.SetFields(['',msg])
1879	if len(Phi):
1880	fPhi = np.where(np.fabs(Phi-xpos)<1.0)[0]
1881	fPsi = np.where(np.fabs(Psi-ypos)<1.0)[0]
1882	if len(fPhi) and len(fPsi) and fPhi[0] == fPsi[0]:
1883	msg = 'atoms:'+names[fPhi[0]-1]
1884	Page.canvas.SetToolTipString(msg)
1885
1886	try:
1887	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
1888	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1889	Page.figure.clf()
1890	Plot = Page.figure.gca()
1891	if not Page.IsShown():
1892	Page.Show()
1893	except ValueError:
1894	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
1895	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
1896	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1897	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1898	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1899
1900	Page.Choice = ['s: to change colors']
1901	Page.keyPress = OnPlotKeyPress
1902	Page.SetFocus()
1903	G2frame.G2plotNB.status.SetFields(['',''])
1904	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
1905	if RamaName == 'All' or '-1' in RamaName:
1906	if len(Coeff):
1907	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
1908	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
1909	Plot.contour(X,Y,np.reshape(Z,(45,45)))
1910	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
1911	extent=[-180,180,-180,180],origin='lower')
1912	if len(PhiPsi):
1913	Phi,Psi = PhiPsi.T
1914	Phi = np.where(Phi>180.,Phi-360.,Phi)
1915	Psi = np.where(Psi>180.,Psi-360.,Psi)
1916	Plot.plot(Phi,Psi,'ro',picker=3)
1917	Plot.set_xlim((-180.,180.))
1918	Plot.set_ylim((-180.,180.))
1919	else:
1920	if len(Coeff):
1921	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
1922	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
1923	Plot.contour(X,Y,np.reshape(Z,(45,45)))
1924	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
1925	extent=[0,360,0,360],origin='lower')
1926	if len(PhiPsi):
1927	Phi,Psi = PhiPsi.T
1928	Plot.plot(Phi,Psi,'ro',picker=3)
1929	Plot.set_xlim((0.,360.))
1930	Plot.set_ylim((0.,360.))
1931	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
1932	Plot.set_xlabel(r'$\phi$',fontsize=16)
1933	Plot.set_ylabel(r'$\psi$',fontsize=16)
1934	colorBar = Page.figure.colorbar(Img)
1935	Page.canvas.draw()
1936
1937
1938	################################################################################
1939	##### PlotSeq
1940	################################################################################
1941
1942	def PlotSeq(G2frame,SeqData,SeqSig,SeqNames,sampleParm):
1943
1944	def OnKeyPress(event):
1945	if event.key == 's' and sampleParm:
1946	if G2frame.xAxis:
1947	G2frame.xAxis = False
1948	else:
1949	G2frame.xAxis = True
1950	Draw(False)
1951	try:
1952	plotNum = G2frame.G2plotNB.plotList.index('Sequential refinement')
1953	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1954	Page.figure.clf()
1955	Plot = Page.figure.gca()
1956	if not Page.IsShown():
1957	Page.Show()
1958	except ValueError:
1959	Plot = G2frame.G2plotNB.addMpl('Sequential refinement').gca()
1960	plotNum = G2frame.G2plotNB.plotList.index('Sequential refinement')
1961	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1962	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
1963	G2frame.xAxis = False
1964	Page.Choice = ['s to toggle x-axis = sample environment parameter']
1965	Page.keyPress = OnKeyPress
1966
1967	def Draw(newPlot):
1968	Page.SetFocus()
1969	G2frame.G2plotNB.status.SetFields(['','press '])
1970	if len(SeqData):
1971	Plot.clear()
1972	if G2frame.xAxis:
1973	xName = sampleParm.keys()[0]
1974	X = sampleParm[xName]
1975	else:
1976	X = np.arange(0,len(SeqData[0]),1)
1977	xName = 'Data sequence number'
1978	for Y,sig,name in zip(SeqData,SeqSig,SeqNames):
1979	Plot.errorbar(X,Y,yerr=sig,label=name)
1980	Plot.legend(loc='best')
1981	Plot.set_ylabel('Parameter values')
1982	Plot.set_xlabel(xName)
1983	Page.canvas.draw()
1984	Draw(True)
1985
1986	################################################################################
1987	##### PlotExposedImage & PlotImage
1988	################################################################################
1989
1990	def PlotExposedImage(G2frame,newPlot=False,event=None):
1991	'''General access module for 2D image plotting
1992	'''
1993	plotNo = G2frame.G2plotNB.nb.GetSelection()
1994	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
1995	PlotImage(G2frame,newPlot,event,newImage=True)
1996	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
1997	PlotIntegration(G2frame,newPlot,event)
1998
1999	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
2000	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
2001	masks, etc.
2002	'''
2003	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
2004	import numpy.ma as ma
2005	Dsp = lambda tth,wave: wave/(2.*sind(tth/2.))
2006	global Data,Masks
2007	colors=['b','g','r','c','m','k']
2008	Data = G2frame.PatternTree.GetItemPyData(
2009	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2010	Masks = G2frame.PatternTree.GetItemPyData(
2011	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
2012	try: #may be absent
2013	StrSta = G2frame.PatternTree.GetItemPyData(
2014	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
2015	except TypeError: #is missing
2016	StrSta = {}
2017
2018	def OnImMotion(event):
2019	Page.canvas.SetToolTipString('')
2020	sizexy = Data['size']
2021	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
2022	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2023	item = G2frame.itemPicked
2024	pixelSize = Data['pixelSize']
2025	scalex = 1000./pixelSize[0]
2026	scaley = 1000./pixelSize[1]
2027	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
2028	if 'Text' in str(item):
2029	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
2030	else:
2031	xcent,ycent = Data['center']
2032	xpos = event.xdata-xcent
2033	ypos = event.ydata-ycent
2034	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
2035	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
2036	Page.canvas.SetToolTipString('%6d deg'%(azm))
2037	elif 'line1' in str(item) or 'line2' in str(item):
2038	Page.canvas.SetToolTipString('%8.3fdeg'%(tth))
2039	else:
2040	xpos = event.xdata
2041	ypos = event.ydata
2042	xpix = xpos*scalex
2043	ypix = ypos*scaley
2044	Int = 0
2045	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
2046	Int = G2frame.ImageZ[ypix][xpix]
2047	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
2048	Q = 2.*math.pi/dsp
2049	if G2frame.setPoly:
2050	G2frame.G2plotNB.status.SetFields(['','Polygon mask pick - LB next point, RB close polygon'])
2051	else:
2052	G2frame.G2plotNB.status.SetFields(\
2053	['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)])
2054
2055	def OnImPlotKeyPress(event):
2056	try:
2057	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
2058	except TypeError:
2059	return
2060	if PickName == 'Masks':
2061	Xpos = event.xdata
2062	if not Xpos: #got point out of frame
2063	return
2064	Ypos = event.ydata
2065	if event.key == 's':
2066	Masks['Points'].append([Xpos,Ypos,1.])
2067	elif event.key == 'r':
2068	tth = G2img.GetTth(Xpos,Ypos,Data)
2069	Masks['Rings'].append([tth,0.1])
2070	elif event.key == 'a':
2071	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
2072	azm = int(azm)
2073	Masks['Arcs'].append([tth,[azm-5,azm+5],0.1])
2074	elif event.key == 'p':
2075	G2frame.setPoly = True
2076	Masks['Polygons'].append([])
2077	G2frame.G2plotNB.status.SetFields(['','Polygon mask active - LB pick next point, RB close polygon'])
2078	G2imG.UpdateMasks(G2frame,Masks)
2079	elif PickName == 'Image Controls':
2080	if event.key == 'c':
2081	Xpos = event.xdata
2082	if not Xpos: #got point out of frame
2083	return
2084	Ypos = event.ydata
2085	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
2086	'Center change',style=wx.OK\|wx.CANCEL)
2087	try:
2088	if dlg.ShowModal() == wx.ID_OK:
2089	print 'move center to: ',Xpos,Ypos
2090	Data['center'] = [Xpos,Ypos]
2091	G2imG.UpdateImageControls(G2frame,Data,Masks)
2092	finally:
2093	dlg.Destroy()
2094	elif event.key == 'l':
2095	if G2frame.logPlot:
2096	G2frame.logPlot = False
2097	else:
2098	G2frame.logPlot = True
2099	PlotImage(G2frame,newImage=True)
2100
2101	def OnKeyBox(event):
2102	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
2103	event.key = cb.GetValue()[0]
2104	cb.SetValue(' key press')
2105	if event.key in 'l':
2106	wx.CallAfter(OnImPlotKeyPress,event)
2107
2108	def OnImPick(event):
2109	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
2110	return
2111	if G2frame.setPoly:
2112	polygon = Masks['Polygons'][-1]
2113	xpos,ypos = event.mouseevent.xdata,event.mouseevent.ydata
2114	if xpos and ypos: #point inside image
2115	if len(polygon) > 2 and event.mouseevent.button == 3:
2116	x0,y0 = polygon[0]
2117	polygon.append([x0,y0])
2118	G2frame.setPoly = False
2119	G2frame.G2plotNB.status.SetFields(['','Polygon closed - RB drag a vertex to change shape'])
2120	else:
2121	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(xpos,ypos)])
2122	polygon.append([xpos,ypos])
2123	G2imG.UpdateMasks(G2frame,Masks)
2124	else:
2125	if G2frame.itemPicked is not None: return
2126	G2frame.itemPicked = event.artist
2127	G2frame.mousePicked = event.mouseevent
2128
2129	def OnImRelease(event):
2130	try:
2131	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
2132	except TypeError:
2133	return
2134	if PickName not in ['Image Controls','Masks']:
2135	return
2136	pixelSize = Data['pixelSize']
2137	scalex = 1000./pixelSize[0]
2138	scaley = 1000./pixelSize[1]
2139	pixLimit = Data['pixLimit']
2140	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
2141	# sizexy = Data['size']
2142	Xpos = event.xdata
2143	if not (Xpos and G2frame.ifGetRing): #got point out of frame
2144	return
2145	Ypos = event.ydata
2146	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
2147	if event.button == 1:
2148	Xpix = Xpos*scalex
2149	Ypix = Ypos*scaley
2150	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ,pixLimit,Xpix,Ypix)
2151	if I and J:
2152	xpos += .5 #shift to pixel center
2153	ypos += .5
2154	xpos /= scalex #convert to mm
2155	ypos /= scaley
2156	Data['ring'].append([xpos,ypos])
2157	elif event.button == 3:
2158	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...')
2159	if G2img.ImageCalibrate(G2frame,Data):
2160	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check')
2161	print 'Calibration successful'
2162	else:
2163	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose')
2164	print 'Calibration failed'
2165	G2frame.ifGetRing = False
2166	G2imG.UpdateImageControls(G2frame,Data,Masks)
2167	return
2168	PlotImage(G2frame,newImage=False)
2169	return
2170	else:
2171	xpos = event.xdata
2172	if xpos: #avoid out of frame mouse position
2173	ypos = event.ydata
2174	if G2frame.ifGetRing: #delete a calibration ring pick
2175	xypos = [xpos,ypos]
2176	rings = Data['ring']
2177	for ring in rings:
2178	if np.allclose(ring,xypos,.01,0):
2179	rings.remove(ring)
2180	else:
2181	tth,azm,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
2182	itemPicked = str(G2frame.itemPicked)
2183	if 'Line2D' in itemPicked and PickName == 'Image Controls':
2184	if 'line1' in itemPicked:
2185	Data['IOtth'][0] = max(tth,0.001)
2186	elif 'line2' in itemPicked:
2187	Data['IOtth'][1] = tth
2188	elif 'line3' in itemPicked:
2189	Data['LRazimuth'][0] = int(azm)
2190	if Data['fullIntegrate']:
2191	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
2192	elif 'line4' in itemPicked and not Data['fullIntegrate']:
2193	Data['LRazimuth'][1] = int(azm)
2194
2195	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
2196	Data['LRazimuth'][0] -= 360
2197
2198	azLim = np.array(Data['LRazimuth'])
2199	if np.any(azLim>360):
2200	azLim -= 360
2201	Data['LRazimuth'] = list(azLim)
2202
2203	if Data['IOtth'][0] > Data['IOtth'][1]:
2204	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
2205
2206	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
2207	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
2208	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
2209	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
2210	elif 'Circle' in itemPicked and PickName == 'Masks':
2211	spots = Masks['Points']
2212	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
2213	newPos = np.array([float(newPos[0]),float(newPos[1])])
2214	for spot in spots:
2215	if np.allclose(np.array([spot[:2]]),newPos):
2216	spot[:2] = xpos,ypos
2217	G2imG.UpdateMasks(G2frame,Masks)
2218	elif 'Line2D' in itemPicked and PickName == 'Masks':
2219	Obj = G2frame.itemPicked.findobj()
2220	rings = Masks['Rings']
2221	arcs = Masks['Arcs']
2222	polygons = Masks['Polygons']
2223	for ring in G2frame.ringList:
2224	if Obj == ring[0]:
2225	rN = ring[1]
2226	if ring[2] == 'o':
2227	rings[rN][0] = G2img.GetTth(xpos,ypos,Data)-rings[rN][1]/2.
2228	else:
2229	rings[rN][0] = G2img.GetTth(xpos,ypos,Data)+rings[rN][1]/2.
2230	for arc in G2frame.arcList:
2231	if Obj == arc[0]:
2232	aN = arc[1]
2233	if arc[2] == 'o':
2234	arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)-arcs[aN][2]/2
2235	elif arc[2] == 'i':
2236	arcs[aN][0] = G2img.GetTth(xpos,ypos,Data)+arcs[aN][2]/2
2237	elif arc[2] == 'l':
2238	arcs[aN][1][0] = int(G2img.GetAzm(xpos,ypos,Data))
2239	else:
2240	arcs[aN][1][1] = int(G2img.GetAzm(xpos,ypos,Data))
2241	for poly in G2frame.polyList:
2242	if Obj == poly[0]:
2243	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
2244	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
2245	pN = poly[1]
2246	for i,xy in enumerate(polygons[pN]):
2247	if np.allclose(np.array([xy]),oldPos,atol=1.0):
2248	polygons[pN][i] = xpos,ypos
2249	G2imG.UpdateMasks(G2frame,Masks)
2250	# else: #keep for future debugging
2251	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
2252	PlotImage(G2frame,newImage=True)
2253	G2frame.itemPicked = None
2254
2255	try:
2256	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
2257	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2258	if not newPlot:
2259	Plot = Page.figure.gca() #get previous powder plot & get limits
2260	xylim = Plot.get_xlim(),Plot.get_ylim()
2261	if newImage:
2262	Page.figure.clf()
2263	Plot = Page.figure.gca() #get a fresh plot after clf()
2264
2265	except ValueError:
2266	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
2267	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
2268	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2269	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
2270	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
2271	Page.canvas.mpl_connect('pick_event', OnImPick)
2272	Page.canvas.mpl_connect('button_release_event', OnImRelease)
2273	xylim = []
2274	Page.Choice = None
2275	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
2276	Page.SetFocus()
2277	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
2278	G2frame.G2plotNB.status.DestroyChildren()
2279	if G2frame.logPlot:
2280	Title = 'log('+Title+')'
2281	Plot.set_title(Title)
2282	try:
2283	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
2284	Page.Choice = (' key press','l: log(I) on',)
2285	if G2frame.logPlot:
2286	Page.Choice[1] = 'l: log(I) off'
2287	Page.keyPress = OnImPlotKeyPress
2288	except TypeError:
2289	pass
2290	size,imagefile = G2frame.PatternTree.GetItemPyData(G2frame.Image)
2291	if imagefile != G2frame.oldImagefile:
2292	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
2293	if not imagefile:
2294	G2frame.G2plotNB.Delete('2D Powder Image')
2295	return
2296	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
2297	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True)
2298	G2frame.oldImagefile = imagefile
2299
2300	imScale = 1
2301	if len(G2frame.ImageZ) > 1024:
2302	imScale = len(G2frame.ImageZ)/1024
2303	sizexy = Data['size']
2304	pixelSize = Data['pixelSize']
2305	scalex = 1000./pixelSize[0]
2306	scaley = 1000./pixelSize[1]
2307	Xmax = sizexy[0]*pixelSize[0]/1000.
2308	Ymax = sizexy[1]*pixelSize[1]/1000.
2309	xlim = (0,Xmax)
2310	ylim = (Ymax,0)
2311	Imin,Imax = Data['range'][1]
2312	acolor = mpl.cm.get_cmap(Data['color'])
2313	xcent,ycent = Data['center']
2314	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
2315	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
2316	#do threshold mask - "real" mask - others are just bondaries
2317	Zlim = Masks['Thresholds'][1]
2318	wx.BeginBusyCursor()
2319	try:
2320
2321	if newImage:
2322	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]),Zlim[1])
2323	MaskA = ma.getmaskarray(MA)
2324	A = G2img.ImageCompress(MA,imScale)
2325	AM = G2img.ImageCompress(MaskA,imScale)
2326	if G2frame.logPlot:
2327	A = np.where(A>0,np.log(A),0)
2328	AM = np.where(AM>0,np.log(AM),0)
2329	Imin,Imax = [np.amin(A),np.amax(A)]
2330	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
2331	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
2332	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
2333	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
2334	if G2frame.setPoly:
2335	Img.set_picker(True)
2336
2337	Plot.plot(xcent,ycent,'x')
2338	#G2frame.PatternTree.GetItemText(item)
2339	if Data['showLines']:
2340	LRAzim = Data['LRazimuth'] #NB: integers
2341	Nazm = Data['outAzimuths']
2342	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
2343	AzmthOff = Data['azmthOff']
2344	IOtth = Data['IOtth']
2345	wave = Data['wavelength']
2346	dspI = wave/(2.0*sind(IOtth[0]/2.0))
2347	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
2348	dspO = wave/(2.0*sind(IOtth[1]/2.0))
2349	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
2350	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
2351	if ellI:
2352	xyI = []
2353	for azm in Azm:
2354	xyI.append(G2img.GetDetectorXY(dspI,azm-90.,Data))
2355	xyI = np.array(xyI)
2356	arcxI,arcyI = xyI.T
2357	Plot.plot(arcxI,arcyI,picker=3)
2358	if ellO:
2359	xyO = []
2360	for azm in Azm:
2361	xyO.append(G2img.GetDetectorXY(dspO,azm-90.,Data))
2362	xyO = np.array(xyO)
2363	arcxO,arcyO = xyO.T
2364	Plot.plot(arcxO,arcyO,picker=3)
2365	if ellO and ellI:
2366	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
2367	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
2368	for i in range(Nazm):
2369	cake = LRAzim[0]+i*delAzm-AzmthOff
2370	if Data['centerAzm']:
2371	cake += delAzm/2.
2372	ind = np.searchsorted(Azm,cake)
2373	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
2374
2375	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
2376	for xring,yring in Data['ring']:
2377	Plot.plot(xring,yring,'r+',picker=3)
2378	if Data['setRings']:
2379	# rings = np.concatenate((Data['rings']),axis=0)
2380	N = 0
2381	for ring in Data['rings']:
2382	xring,yring = np.array(ring).T[:2]
2383	Plot.plot(xring,yring,'+',color=colors[N%6])
2384	N += 1
2385	for ellipse in Data['ellipses']:
2386	cent,phi,[width,height],col = ellipse
2387	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
2388	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
2389	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
2390	print 'plot stress/strain stuff'
2391	for ring in StrSta['d-zero']:
2392	xring,yring = ring['ImxyObs']
2393	Plot.plot(xring,yring,'r+')
2394	# for xring,yring in ring['ImxyCalc'].T:
2395	# Plot.add_artist(Polygon(ring['ImxyCalc'].T,ec='b',fc='none'))
2396	# Plot.plot(xring,yring)
2397	#masks - mask lines numbered after integration limit lines
2398	spots = Masks['Points']
2399	rings = Masks['Rings']
2400	arcs = Masks['Arcs']
2401	polygons = Masks['Polygons']
2402	for x,y,d in spots:
2403	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
2404	G2frame.ringList = []
2405	for iring,(tth,thick) in enumerate(rings):
2406	wave = Data['wavelength']
2407	x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data))),2)
2408	x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth-thick/2.,wave),Data))),2)
2409	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
2410	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
2411	G2frame.arcList = []
2412	for iarc,(tth,azm,thick) in enumerate(arcs):
2413	wave = Data['wavelength']
2414	x1,y1 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(tth+thick/2.,wave),Data),azm)),2)
2415	x2,y2 = np.hsplit(np.array(G2img.makeIdealRing(G2img.GetEllipse(Dsp(max(0.01,tth-thick/2.),wave),Data),azm)),2)
2416	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
2417	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
2418	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
2419	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
2420	G2frame.polyList = []
2421	for ipoly,polygon in enumerate(polygons):
2422	x,y = np.hsplit(np.array(polygon),2)
2423	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
2424	Plot.plot(x,y,'r')
2425	if newImage:
2426	colorBar = Page.figure.colorbar(Img)
2427	Plot.set_xlim(xlim)
2428	Plot.set_ylim(ylim)
2429	Plot.invert_yaxis()
2430	if not newPlot and xylim:
2431	Page.toolbar.push_current()
2432	Plot.set_xlim(xylim[0])
2433	Plot.set_ylim(xylim[1])
2434	xylim = []
2435	Page.toolbar.push_current()
2436	Page.toolbar.draw()
2437	else:
2438	Page.canvas.draw()
2439	finally:
2440	wx.EndBusyCursor()
2441
2442	################################################################################
2443	##### PlotIntegration
2444	################################################################################
2445
2446	def PlotIntegration(G2frame,newPlot=False,event=None):
2447	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
2448	'''
2449
2450	def OnMotion(event):
2451	Page.canvas.SetToolTipString('')
2452	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2453	azm = event.ydata
2454	tth = event.xdata
2455	if azm and tth:
2456	G2frame.G2plotNB.status.SetFields(\
2457	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
2458
2459	try:
2460	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
2461	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2462	if not newPlot:
2463	Plot = Page.figure.gca() #get previous plot & get limits
2464	xylim = Plot.get_xlim(),Plot.get_ylim()
2465	Page.figure.clf()
2466	Plot = Page.figure.gca() #get a fresh plot after clf()
2467
2468	except ValueError:
2469	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
2470	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
2471	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2472	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2473	Page.views = False
2474	view = False
2475	Page.Choice = None
2476	if not event:
2477	Page.SetFocus()
2478
2479	Data = G2frame.PatternTree.GetItemPyData(
2480	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2481	image = G2frame.Integrate[0]
2482	xsc = G2frame.Integrate[1]
2483	ysc = G2frame.Integrate[2]
2484	Imin,Imax = Data['range'][1]
2485	acolor = mpl.cm.get_cmap(Data['color'])
2486	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
2487	Plot.set_ylabel('azimuth',fontsize=12)
2488	Plot.set_xlabel('2-theta',fontsize=12)
2489	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
2490	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
2491	colorBar = Page.figure.colorbar(Img)
2492	if Data['ellipses']:
2493	for ellipse in Data['ellipses']:
2494	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
2495	x,y = np.hsplit(ring,2)
2496	tth,azm = G2img.GetTthAzm(x,y,Data)
2497	# azm = np.where(azm < 0.,azm+360,azm)
2498	Plot.plot(tth,azm,'b,')
2499	if not newPlot:
2500	Page.toolbar.push_current()
2501	Plot.set_xlim(xylim[0])
2502	Plot.set_ylim(xylim[1])
2503	xylim = []
2504	Page.toolbar.push_current()
2505	Page.toolbar.draw()
2506	else:
2507	Page.canvas.draw()
2508
2509	################################################################################
2510	##### PlotTRImage
2511	################################################################################
2512
2513	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
2514	'''a test plot routine - not normally used
2515	'''
2516
2517	def OnMotion(event):
2518	Page.canvas.SetToolTipString('')
2519	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2520	azm = event.xdata
2521	tth = event.ydata
2522	if azm and tth:
2523	G2frame.G2plotNB.status.SetFields(\
2524	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
2525
2526	try:
2527	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
2528	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2529	if not newPlot:
2530	Plot = Page.figure.gca() #get previous plot & get limits
2531	xylim = Plot.get_xlim(),Plot.get_ylim()
2532	Page.figure.clf()
2533	Plot = Page.figure.gca() #get a fresh plot after clf()
2534
2535	except ValueError:
2536	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
2537	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
2538	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2539	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2540	Page.views = False
2541	view = False
2542	Page.Choice = None
2543	Page.SetFocus()
2544
2545	Data = G2frame.PatternTree.GetItemPyData(
2546	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
2547	Imin,Imax = Data['range'][1]
2548	step = (Imax-Imin)/5.
2549	V = np.arange(Imin,Imax,step)
2550	acolor = mpl.cm.get_cmap(Data['color'])
2551	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
2552	Plot.set_xlabel('azimuth',fontsize=12)
2553	Plot.set_ylabel('2-theta',fontsize=12)
2554	Plot.contour(tax,tay,taz,V,cmap=acolor)
2555	if Data['showLines']:
2556	IOtth = Data['IOtth']
2557	if Data['fullIntegrate']:
2558	LRAzim = [-180,180]
2559	else:
2560	LRAzim = Data['LRazimuth'] #NB: integers
2561	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
2562	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
2563	if not Data['fullIntegrate']:
2564	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
2565	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
2566	if Data['setRings']:
2567	rings = np.concatenate((Data['rings']),axis=0)
2568	for xring,yring,dsp in rings:
2569	x,y = G2img.GetTthAzm(xring,yring,Data)
2570	Plot.plot(y,x,'r+')
2571	if Data['ellipses']:
2572	for ellipse in Data['ellipses']:
2573	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
2574	x,y = np.hsplit(ring,2)
2575	tth,azm = G2img.GetTthAzm(x,y,Data)
2576	Plot.plot(azm,tth,'b,')
2577	if not newPlot:
2578	Page.toolbar.push_current()
2579	Plot.set_xlim(xylim[0])
2580	Plot.set_ylim(xylim[1])
2581	xylim = []
2582	Page.toolbar.push_current()
2583	Page.toolbar.draw()
2584	else:
2585	Page.canvas.draw()
2586
2587	################################################################################
2588	##### PlotStructure
2589	################################################################################
2590
2591	def PlotStructure(G2frame,data):
2592	'''Crystal structure plotting package. Can show structures as balls, sticks, lines,
2593	thermal motion ellipsoids and polyhedra
2594	'''
2595
2596	ForthirdPI = 4.0*math.pi/3.0
2597	generalData = data['General']
2598	cell = generalData['Cell'][1:7]
2599	Vol = generalData['Cell'][7:8][0]
2600	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
2601	Gmat,gmat = G2lat.cell2Gmat(cell)
2602	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2603	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
2604	Mydir = generalData['Mydir']
2605	atomData = data['Atoms']
2606	mapPeaks = []
2607	drawingData = data['Drawing']
2608	if 'Map Peaks' in data:
2609	mapPeaks = np.array(data['Map Peaks'])
2610	peakMax = 100.
2611	if len(mapPeaks):
2612	peakMax = np.max(mapPeaks.T[0])
2613	testRBObj = data.get('testRBObj',{})
2614	rbObj = testRBObj.get('rbObj',{})
2615	drawAtoms = drawingData.get('Atoms',[])
2616	mapData = {}
2617	flipData = {}
2618	rhoXYZ = []
2619	showBonds = False
2620	if 'Map' in generalData:
2621	mapData = generalData['Map']
2622	showBonds = mapData['Show bonds']
2623	if 'Flip' in generalData:
2624	flipData = generalData['Flip']
2625	flipData['mapRoll'] = [0,0,0]
2626	cx,ct,cs,ci = drawingData['atomPtrs']
2627	Wt = np.array([255,255,255])
2628	Rd = np.array([255,0,0])
2629	Gr = np.array([0,255,0])
2630	Bl = np.array([0,0,255])
2631	Or = np.array([255,128,0])
2632	uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[0,1,0],[0,0,1],[1,0,1],[1,1,1],[0,1,1]])
2633	uEdges = np.array([
2634	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
2635	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
2636	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
2637	mD = 0.1
2638	mV = np.array([[[-mD,0,0],[mD,0,0]],[[0,-mD,0],[0,mD,0]],[[0,0,-mD],[0,0,mD]]])
2639	mapPeakVecs = np.inner(mV,Bmat)
2640
2641	uColors = [Rd,Gr,Bl,Wt, Wt,Wt,Wt,Wt, Wt,Wt,Wt,Wt]
2642	altDown = False
2643	shiftDown = False
2644	ctrlDown = False
2645
2646	def FindPeaksBonds(XYZ):
2647	rFact = drawingData['radiusFactor']
2648	Bonds = [[] for x in XYZ]
2649	for i,xyz in enumerate(XYZ):
2650	Dx = XYZ-xyz
2651	dist = np.sqrt(np.sum(np.inner(Dx,Amat)**2,axis=1))
2652	IndB = ma.nonzero(ma.masked_greater(dist,rFact*2.2))
2653	for j in IndB[0]:
2654	Bonds[i].append(Dx[j]/2.)
2655	Bonds[j].append(-Dx[j]/2.)
2656	return Bonds
2657
2658	def OnKeyBox(event):
2659	import Image
2660	# Draw() #make sure plot is fresh!!
2661	mode = cb.GetValue()
2662	if mode in ['jpeg','bmp','tiff',]:
2663	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
2664	size = Page.canvas.GetSize()
2665	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
2666	if mode in ['jpeg',]:
2667	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
2668	im = Image.new("RGBA", (size[0],size[1]))
2669	else:
2670	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
2671	im = Image.new("RGB", (size[0],size[1]))
2672	im.fromstring(Pix)
2673	im.save(Fname,mode)
2674	cb.SetValue(' save as/key:')
2675	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
2676	else:
2677	event.key = cb.GetValue()[0]
2678	cb.SetValue(' save as/key:')
2679	wx.CallAfter(OnKey,event)
2680
2681	def OnKey(event): #on key UP!!
2682	# Draw() #make sure plot is fresh!!
2683	try:
2684	keyCode = event.GetKeyCode()
2685	if keyCode > 255:
2686	keyCode = 0
2687	key = chr(keyCode)
2688	except AttributeError: #if from OnKeyBox above
2689	key = str(event.key).upper()
2690	indx = drawingData['selectedAtoms']
2691	if key in ['C']:
2692	drawingData['viewPoint'] = [[.5,.5,.5],[0,0]]
2693	drawingData['viewDir'] = [0,0,1]
2694	drawingData['oldxy'] = []
2695	V0 = np.array([0,0,1])
2696	V = np.inner(Amat,V0)
2697	V /= np.sqrt(np.sum(V**2))
2698	A = np.arccos(np.sum(V*V0))
2699	Q = G2mth.AV2Q(A,[0,1,0])
2700	drawingData['Quaternion'] = Q
2701	SetViewPointText(drawingData['viewPoint'][0])
2702	SetViewDirText(drawingData['viewDir'])
2703	Q = drawingData['Quaternion']
2704	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
2705	elif key in ['N']:
2706	drawAtoms = drawingData['Atoms']
2707	pI = drawingData['viewPoint'][1]
2708	if indx:
2709	pI[0] = indx[pI[1]]
2710	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2711	pI[1] += 1
2712	if pI[1] >= len(indx):
2713	pI[1] = 0
2714	else:
2715	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2716	pI[0] += 1
2717	if pI[0] >= len(drawAtoms):
2718	pI[0] = 0
2719	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2720	SetViewPointText(drawingData['viewPoint'][0])
2721	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
2722
2723	elif key in ['P']:
2724	drawAtoms = drawingData['Atoms']
2725	pI = drawingData['viewPoint'][1]
2726	if indx:
2727	pI[0] = indx[pI[1]]
2728	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2729	pI[1] -= 1
2730	if pI[1] < 0:
2731	pI[1] = len(indx)-1
2732	else:
2733	Tx,Ty,Tz = drawAtoms[pI[0]][cx:cx+3]
2734	pI[0] -= 1
2735	if pI[0] < 0:
2736	pI[0] = len(drawAtoms)-1
2737	drawingData['viewPoint'] = [[Tx,Ty,Tz],pI]
2738	SetViewPointText(drawingData['viewPoint'][0])
2739	G2frame.G2plotNB.status.SetStatusText('View point at atom '+drawAtoms[pI[0]][ct-1]+str(pI),1)
2740	elif key in ['U','D','L','R'] and mapData['Flip'] == True:
2741	dirDict = {'U':[0,1],'D':[0,-1],'L':[-1,0],'R':[1,0]}
2742	SetMapRoll(dirDict[key])
2743	SetPeakRoll(dirDict[key])
2744	SetMapPeaksText(mapPeaks)
2745	Draw('key')
2746
2747	def GetTruePosition(xy,Add=False):
2748	View = glGetIntegerv(GL_VIEWPORT)
2749	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
2750	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
2751	Zmax = 1.
2752	if Add:
2753	Indx = GetSelectedAtoms()
2754	if G2frame.dataDisplay.GetPageText(getSelection()) == 'Map peaks':
2755	for i,peak in enumerate(mapPeaks):
2756	x,y,z = peak[1:4]
2757	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
2758	XY = [int(X),int(View[3]-Y)]
2759	if np.allclose(xy,XY,atol=10) and Z < Zmax:
2760	Zmax = Z
2761	try:
2762	Indx.remove(i)
2763	ClearSelectedAtoms()
2764	for id in Indx:
2765	SetSelectedAtoms(id,Add)
2766	except:
2767	SetSelectedAtoms(i,Add)
2768	else:
2769	for i,atom in enumerate(drawAtoms):
2770	x,y,z = atom[cx:cx+3]
2771	X,Y,Z = gluProject(x,y,z,Model,Proj,View)
2772	XY = [int(X),int(View[3]-Y)]
2773	if np.allclose(xy,XY,atol=10) and Z < Zmax:
2774	Zmax = Z
2775	try:
2776	Indx.remove(i)
2777	ClearSelectedAtoms()
2778	for id in Indx:
2779	SetSelectedAtoms(id,Add)
2780	except:
2781	SetSelectedAtoms(i,Add)
2782
2783	def OnMouseDown(event):
2784	xy = event.GetPosition()
2785	if event.ShiftDown():
2786	if event.LeftIsDown():
2787	GetTruePosition(xy)
2788	elif event.RightIsDown():
2789	GetTruePosition(xy,True)
2790	else:
2791	drawingData['oldxy'] = list(xy)
2792
2793	def OnMouseMove(event):
2794	if event.ShiftDown(): #don't want any inadvertant moves when picking
2795	return
2796	newxy = event.GetPosition()
2797
2798	if event.Dragging():
2799	if event.AltDown():
2800	if event.LeftIsDown():
2801	SetRBRotation(newxy)
2802	Q = rbObj['Orient'][0]
2803	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
2804	elif event.RightIsDown():
2805	SetRBTranslation(newxy)
2806	Tx,Ty,Tz = rbObj['Orig'][0]
2807	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
2808	elif event.MiddleIsDown():
2809	SetRBRotationZ(newxy)
2810	Q = rbObj['Orient'][0]
2811	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
2812	Draw('move')
2813	elif not event.ControlDown():
2814	if event.LeftIsDown():
2815	SetRotation(newxy)
2816	Q = drawingData['Quaternion']
2817	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
2818	elif event.RightIsDown():
2819	SetTranslation(newxy)
2820	Tx,Ty,Tz = drawingData['viewPoint'][0]
2821	G2frame.G2plotNB.status.SetStatusText('New view point: %.4f, %.4f, %.4f'%(Tx,Ty,Tz),1)
2822	elif event.MiddleIsDown():
2823	SetRotationZ(newxy)
2824	Q = drawingData['Quaternion']
2825	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
2826	Draw('move')
2827
2828
2829	def OnMouseWheel(event):
2830	if event.ShiftDown():
2831	return
2832	drawingData['cameraPos'] += event.GetWheelRotation()/24
2833	drawingData['cameraPos'] = max(10,min(500,drawingData['cameraPos']))
2834	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(drawingData['cameraPos']),1)
2835	page = getSelection()
2836	if page:
2837	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
2838	panel = G2frame.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
2839	names = [child.GetName() for child in panel]
2840	panel[names.index('cameraPos')].SetLabel('Camera Position: '+'%.2f'%(drawingData['cameraPos']))
2841	panel[names.index('cameraSlider')].SetValue(drawingData['cameraPos'])
2842	Draw('wheel')
2843
2844	def getSelection():
2845	try:
2846	return G2frame.dataDisplay.GetSelection()
2847	except AttributeError:
2848	G2frame.G2plotNB.status.SetStatusText('Select this from Phase data window!')
2849	return 0
2850
2851	def SetViewPointText(VP):
2852	page = getSelection()
2853	if page:
2854	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
2855	panel = G2frame.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
2856	names = [child.GetName() for child in panel]
2857	panel[names.index('viewPoint')].SetValue('%.3f %.3f %.3f'%(VP[0],VP[1],VP[2]))
2858
2859	def SetRBOrigText():
2860	page = getSelection()
2861	if page:
2862	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
2863	for i,sizer in enumerate(testRBObj['Sizers']['Xsizers']):
2864	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orig'][0][i]))
2865
2866	def SetRBOrienText():
2867	page = getSelection()
2868	if page:
2869	if G2frame.dataDisplay.GetPageText(page) == 'RB Models':
2870	for i,sizer in enumerate(testRBObj['Sizers']['Osizers']):
2871	sizer.SetValue('%8.5f'%(testRBObj['rbObj']['Orient'][0][i]))
2872
2873	def SetViewDirText(VD):
2874	page = getSelection()
2875	if page:
2876	if G2frame.dataDisplay.GetPageText(page) == 'Draw Options':
2877	panel = G2frame.dataDisplay.GetPage(page).GetChildren()[0].GetChildren()
2878	names = [child.GetName() for child in panel]
2879	panel[names.index('viewDir')].SetValue('%.3f %.3f %.3f'%(VD[0],VD[1],VD[2]))
2880
2881	def SetMapPeaksText(mapPeaks):
2882	page = getSelection()
2883	if page:
2884	if G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
2885	G2frame.MapPeaksTable.SetData(mapPeaks)
2886	panel = G2frame.dataDisplay.GetPage(page).GetChildren()
2887	names = [child.GetName() for child in panel]
2888	panel[names.index('grid window')].Refresh()
2889
2890	def ClearSelectedAtoms():
2891	page = getSelection()
2892	if page:
2893	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
2894	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Draw Atoms
2895	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
2896	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
2897	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
2898	G2frame.dataDisplay.GetPage(page).ClearSelection() #this is the Atoms grid in Atoms
2899
2900
2901	def SetSelectedAtoms(ind,Add=False):
2902	page = getSelection()
2903	if page:
2904	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
2905	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add) #this is the Atoms grid in Draw Atoms
2906	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
2907	G2frame.dataDisplay.GetPage(page).SelectRow(ind,Add)
2908	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
2909	Id = drawAtoms[ind][-3]
2910	for i,atom in enumerate(atomData):
2911	if atom[-1] == Id:
2912	G2frame.dataDisplay.GetPage(page).SelectRow(i) #this is the Atoms grid in Atoms
2913
2914	def GetSelectedAtoms():
2915	page = getSelection()
2916	Ind = []
2917	if page:
2918	if G2frame.dataDisplay.GetPageText(page) == 'Draw Atoms':
2919	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Draw Atoms
2920	elif G2frame.dataDisplay.GetPageText(page) == 'Map peaks':
2921	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows()
2922	elif G2frame.dataDisplay.GetPageText(page) == 'Atoms':
2923	Ind = G2frame.dataDisplay.GetPage(page).GetSelectedRows() #this is the Atoms grid in Atoms
2924	return Ind
2925
2926	def SetBackground():
2927	R,G,B,A = Page.camera['backColor']
2928	glClearColor(R,G,B,A)
2929	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
2930
2931	def SetLights():
2932	glEnable(GL_DEPTH_TEST)
2933	glShadeModel(GL_SMOOTH)
2934	glEnable(GL_LIGHTING)
2935	glEnable(GL_LIGHT0)
2936	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
2937	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
2938	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
2939
2940	def GetRoll(newxy,rho):
2941	Q = drawingData['Quaternion']
2942	dxy = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,newxy+[0,]))
2943	dxy = np.array(dxy*rho.shape)
2944	roll = np.where(dxy>0.5,1,np.where(dxy<-.5,-1,0))
2945	return roll
2946
2947	def SetMapRoll(newxy):
2948	rho = mapData['rho']
2949	roll = GetRoll(newxy,rho)
2950	mapData['rho'] = np.roll(np.roll(np.roll(rho,roll[0],axis=0),roll[1],axis=1),roll[2],axis=2)
2951	drawingData['oldxy'] = list(newxy)
2952
2953	def SetPeakRoll(newxy):
2954	rho = mapData['rho']
2955	roll = GetRoll(newxy,rho)
2956	steps = 1./np.array(rho.shape)
2957	dxy = roll*steps
2958	for peak in mapPeaks:
2959	peak[1:4] += dxy
2960	peak[1:4] %= 1.
2961	peak[4] = np.sqrt(np.sum(np.inner(Amat,peak[1:4])**2))
2962
2963	def SetTranslation(newxy):
2964	#first get translation vector in screen coords.
2965	oldxy = drawingData['oldxy']
2966	if not len(oldxy): oldxy = list(newxy)
2967	dxy = newxy-oldxy
2968	drawingData['oldxy'] = list(newxy)
2969	V = np.array([-dxy[0],dxy[1],0.])
2970	#then transform to rotated crystal coordinates & apply to view point
2971	Q = drawingData['Quaternion']
2972	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
2973	Tx,Ty,Tz = drawingData['viewPoint'][0]
2974	Tx += V[0]*0.01
2975	Ty += V[1]*0.01
2976	Tz += V[2]*0.01
2977	drawingData['oldxy'] = list(newxy)
2978	drawingData['viewPoint'][0] = Tx,Ty,Tz
2979	SetViewPointText([Tx,Ty,Tz])
2980
2981	def SetRBTranslation(newxy):
2982	#first get translation vector in screen coords.
2983	oldxy = drawingData['oldxy']
2984	if not len(oldxy): oldxy = list(newxy)
2985	dxy = newxy-oldxy
2986	drawingData['oldxy'] = list(newxy)
2987	V = np.array([-dxy[0],dxy[1],0.])
2988	#then transform to rotated crystal coordinates & apply to RB origin
2989	Q = drawingData['Quaternion']
2990	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
2991	Tx,Ty,Tz = rbObj['Orig'][0]
2992	Tx -= V[0]*0.01
2993	Ty -= V[1]*0.01
2994	Tz -= V[2]*0.01
2995	drawingData['oldxy'] = list(newxy)
2996	rbObj['Orig'][0] = Tx,Ty,Tz
2997	SetRBOrigText()
2998
2999	def SetRotation(newxy):
3000	#first get rotation vector in screen coords. & angle increment
3001	oldxy = drawingData['oldxy']
3002	if not len(oldxy): oldxy = list(newxy)
3003	dxy = newxy-oldxy
3004	drawingData['oldxy'] = list(newxy)
3005	V = np.array([dxy[1],dxy[0],0.])
3006	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
3007	# next transform vector back to xtal coordinates via inverse quaternion
3008	# & make new quaternion
3009	Q = drawingData['Quaternion']
3010	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
3011	DQ = G2mth.AVdeg2Q(A,V)
3012	Q = G2mth.prodQQ(Q,DQ)
3013	drawingData['Quaternion'] = Q
3014	# finally get new view vector - last row of rotation matrix
3015	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
3016	VD /= np.sqrt(np.sum(VD**2))
3017	drawingData['viewDir'] = VD
3018	SetViewDirText(VD)
3019
3020	def SetRotationZ(newxy):
3021	#first get rotation vector (= view vector) in screen coords. & angle increment
3022	View = glGetIntegerv(GL_VIEWPORT)
3023	cent = [View[2]/2,View[3]/2]
3024	oldxy = drawingData['oldxy']
3025	if not len(oldxy): oldxy = list(newxy)
3026	dxy = newxy-oldxy
3027	drawingData['oldxy'] = list(newxy)
3028	V = drawingData['viewDir']
3029	A = [0,0]
3030	A[0] = dxy[1]*.25
3031	A[1] = dxy[0]*.25
3032	if newxy[0] > cent[0]:
3033	A[0] *= -1
3034	if newxy[1] < cent[1]:
3035	A[1] *= -1
3036	# next transform vector back to xtal coordinates & make new quaternion
3037	Q = drawingData['Quaternion']
3038	V = np.inner(Amat,V)
3039	Qx = G2mth.AVdeg2Q(A[0],V)
3040	Qy = G2mth.AVdeg2Q(A[1],V)
3041	Q = G2mth.prodQQ(Q,Qx)
3042	Q = G2mth.prodQQ(Q,Qy)
3043	drawingData['Quaternion'] = Q
3044
3045	def SetRBRotation(newxy):
3046	#first get rotation vector in screen coords. & angle increment
3047	oldxy = drawingData['oldxy']
3048	if not len(oldxy): oldxy = list(newxy)
3049	dxy = newxy-oldxy
3050	drawingData['oldxy'] = list(newxy)
3051	V = np.array([dxy[1],dxy[0],0.])
3052	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
3053	# next transform vector back to xtal coordinates via inverse quaternion
3054	# & make new quaternion
3055	Q = rbObj['Orient'][0] #rotate RB to Cart
3056	QC = drawingData['Quaternion'] #rotate Cart to drawing
3057	V = G2mth.prodQVQ(G2mth.invQ(QC),V)
3058	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
3059	DQ = G2mth.AVdeg2Q(A,V)
3060	Q = G2mth.prodQQ(Q,DQ)
3061	rbObj['Orient'][0] = Q
3062	SetRBOrienText()
3063
3064	def SetRBRotationZ(newxy):
3065	#first get rotation vector (= view vector) in screen coords. & angle increment
3066	View = glGetIntegerv(GL_VIEWPORT)
3067	cent = [View[2]/2,View[3]/2]
3068	oldxy = drawingData['oldxy']
3069	if not len(oldxy): oldxy = list(newxy)
3070	dxy = newxy-oldxy
3071	drawingData['oldxy'] = list(newxy)
3072	V = drawingData['viewDir']
3073	A = [0,0]
3074	A[0] = dxy[1]*.25
3075	A[1] = dxy[0]*.25
3076	if newxy[0] < cent[0]:
3077	A[0] *= -1
3078	if newxy[1] > cent[1]:
3079	A[1] *= -1
3080	# next transform vector back to RB coordinates & make new quaternion
3081	Q = rbObj['Orient'][0] #rotate RB to cart
3082	V = np.inner(Amat,V)
3083	V = -G2mth.prodQVQ(G2mth.invQ(Q),V)
3084	Qx = G2mth.AVdeg2Q(A[0],V)
3085	Qy = G2mth.AVdeg2Q(A[1],V)
3086	Q = G2mth.prodQQ(Q,Qx)
3087	Q = G2mth.prodQQ(Q,Qy)
3088	rbObj['Orient'][0] = Q
3089	SetRBOrienText()
3090
3091	def RenderBox():
3092	glEnable(GL_COLOR_MATERIAL)
3093	glLineWidth(2)
3094	glEnable(GL_BLEND)
3095	glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
3096	glEnable(GL_LINE_SMOOTH)
3097	glBegin(GL_LINES)
3098	for line,color in zip(uEdges,uColors):
3099	glColor3ubv(color)
3100	glVertex3fv(line[0])
3101	glVertex3fv(line[1])
3102	glEnd()
3103	glColor4ubv([0,0,0,0])
3104	glDisable(GL_LINE_SMOOTH)
3105	glDisable(GL_BLEND)
3106	glDisable(GL_COLOR_MATERIAL)
3107
3108	def RenderUnitVectors(x,y,z):
3109	xyz = np.array([x,y,z])
3110	glEnable(GL_COLOR_MATERIAL)
3111	glLineWidth(1)
3112	glPushMatrix()
3113	glTranslate(x,y,z)
3114	glScalef(1/cell[0],1/cell[1],1/cell[2])
3115	glBegin(GL_LINES)
3116	for line,color in zip(uEdges,uColors)[:3]:
3117	glColor3ubv(color)
3118	glVertex3fv(-line[1]/2.)
3119	glVertex3fv(line[1]/2.)
3120	glEnd()
3121	glPopMatrix()
3122	glColor4ubv([0,0,0,0])
3123	glDisable(GL_COLOR_MATERIAL)
3124
3125	def RenderSphere(x,y,z,radius,color):
3126	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3127	glPushMatrix()
3128	glTranslate(x,y,z)
3129	glMultMatrixf(B4mat.T)
3130	q = gluNewQuadric()
3131	gluSphere(q,radius,20,10)
3132	glPopMatrix()
3133
3134	def RenderDots(XYZ,RC):
3135	glEnable(GL_COLOR_MATERIAL)
3136	XYZ = np.array(XYZ)
3137	glPushMatrix()
3138	for xyz,rc in zip(XYZ,RC):
3139	x,y,z = xyz
3140	r,c = rc
3141	glColor3ubv(c)
3142	glPointSize(r*50)
3143	glBegin(GL_POINTS)
3144	glVertex3fv(xyz)
3145	glEnd()
3146	glPopMatrix()
3147	glColor4ubv([0,0,0,0])
3148	glDisable(GL_COLOR_MATERIAL)
3149
3150	def RenderSmallSphere(x,y,z,radius,color):
3151	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3152	glPushMatrix()
3153	glTranslate(x,y,z)
3154	glMultMatrixf(B4mat.T)
3155	q = gluNewQuadric()
3156	gluSphere(q,radius,4,2)
3157	glPopMatrix()
3158
3159	def RenderEllipsoid(x,y,z,ellipseProb,E,R4,color):
3160	s1,s2,s3 = E
3161	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3162	glPushMatrix()
3163	glTranslate(x,y,z)
3164	glMultMatrixf(B4mat.T)
3165	glMultMatrixf(R4.T)
3166	glEnable(GL_NORMALIZE)
3167	glScale(s1,s2,s3)
3168	q = gluNewQuadric()
3169	gluSphere(q,ellipseProb,20,10)
3170	glDisable(GL_NORMALIZE)
3171	glPopMatrix()
3172
3173	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
3174	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3175	glPushMatrix()
3176	glTranslate(x,y,z)
3177	glMultMatrixf(B4mat.T)
3178	for bond in Bonds:
3179	glPushMatrix()
3180	Dx = np.inner(Amat,bond)
3181	Z = np.sqrt(np.sum(Dx**2))
3182	if Z:
3183	azm = atan2d(-Dx[1],-Dx[0])
3184	phi = acosd(Dx[2]/Z)
3185	glRotate(-azm,0,0,1)
3186	glRotate(phi,1,0,0)
3187	q = gluNewQuadric()
3188	gluCylinder(q,radius,radius,Z,slice,2)
3189	glPopMatrix()
3190	glPopMatrix()
3191
3192	def RenderLines(x,y,z,Bonds,color):
3193	xyz = np.array([x,y,z])
3194	glEnable(GL_COLOR_MATERIAL)
3195	glLineWidth(1)
3196	glColor3fv(color)
3197	glPushMatrix()
3198	glBegin(GL_LINES)
3199	for bond in Bonds:
3200	glVertex3fv(xyz)
3201	glVertex3fv(xyz+bond)
3202	glEnd()
3203	glColor4ubv([0,0,0,0])
3204	glPopMatrix()
3205	glDisable(GL_COLOR_MATERIAL)
3206
3207	def RenderPolyhedra(x,y,z,Faces,color):
3208	glPushMatrix()
3209	glTranslate(x,y,z)
3210	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3211	glShadeModel(GL_SMOOTH)
3212	glMultMatrixf(B4mat.T)
3213	for face,norm in Faces:
3214	glPolygonMode(GL_FRONT_AND_BACK,GL_FILL)
3215	glFrontFace(GL_CW)
3216	glNormal3fv(norm)
3217	glBegin(GL_TRIANGLES)
3218	for vert in face:
3219	glVertex3fv(vert)
3220	glEnd()
3221	glPopMatrix()
3222
3223	def RenderMapPeak(x,y,z,color,den):
3224	xyz = np.array([x,y,z])
3225	glEnable(GL_COLOR_MATERIAL)
3226	glLineWidth(3)
3227	glColor3fv(color*den/255)
3228	glPushMatrix()
3229	glBegin(GL_LINES)
3230	for vec in mapPeakVecs:
3231	glVertex3fv(vec[0]+xyz)
3232	glVertex3fv(vec[1]+xyz)
3233	glEnd()
3234	glColor4ubv([0,0,0,0])
3235	glPopMatrix()
3236	glDisable(GL_COLOR_MATERIAL)
3237
3238	def RenderBackbone(Backbone,BackboneColor,radius):
3239	glPushMatrix()
3240	glMultMatrixf(B4mat.T)
3241	glEnable(GL_COLOR_MATERIAL)
3242	glShadeModel(GL_SMOOTH)
3243	gleSetJoinStyle(TUBE_NORM_EDGE \| TUBE_JN_ANGLE \| TUBE_JN_CAP)
3244	glePolyCylinder(Backbone,BackboneColor,radius)
3245	glPopMatrix()
3246	glDisable(GL_COLOR_MATERIAL)
3247
3248	def RenderLabel(x,y,z,label,r,color):
3249	glPushMatrix()
3250	glTranslate(x,y,z)
3251	glMultMatrixf(B4mat.T)
3252	glDisable(GL_LIGHTING)
3253	glColor3fv(color)
3254	glRasterPos3f(r,r,r)
3255	for c in list(label):
3256	glutBitmapCharacter(GLUT_BITMAP_8_BY_13,ord(c))
3257	glEnable(GL_LIGHTING)
3258	glPopMatrix()
3259
3260	def RenderMap(rho,rhoXYZ,indx,Rok):
3261	cLevel = drawingData['contourLevel']
3262	XYZ = []
3263	RC = []
3264	for i,xyz in enumerate(rhoXYZ):
3265	if not Rok[i]:
3266	x,y,z = xyz
3267	I,J,K = indx[i]
3268	alpha = 1.0
3269	if cLevel < 1.:
3270	alpha = (abs(rho[I,J,K])/mapData['rhoMax']-cLevel)/(1.-cLevel)
3271	if rho[I,J,K] < 0.:
3272	XYZ.append(xyz)
3273	RC.append([0.1*alpha,Rd])
3274	else:
3275	XYZ.append(xyz)
3276	RC.append([0.1*alpha,Gr])
3277	RenderDots(XYZ,RC)
3278
3279	def Draw(caller=''):
3280	#useful debug?
3281	# if caller:
3282	# print caller
3283	# end of useful debug
3284	mapData = generalData['Map']
3285	pageName = ''
3286	page = getSelection()
3287	if page:
3288	pageName = G2frame.dataDisplay.GetPageText(page)
3289	rhoXYZ = []
3290	if len(mapData['rho']):
3291	VP = np.array(drawingData['viewPoint'][0])-np.array([.5,.5,.5])
3292	contLevel = drawingData['contourLevel']*mapData['rhoMax']
3293	if 'delt-F' in mapData['MapType']:
3294	rho = ma.array(mapData['rho'],mask=(np.abs(mapData['rho'])<contLevel))
3295	else:
3296	rho = ma.array(mapData['rho'],mask=(mapData['rho']<contLevel))
3297	steps = 1./np.array(rho.shape)
3298	incre = np.where(VP>=0,VP%steps,VP%steps-steps)
3299	Vsteps = -np.array(VP/steps,dtype='i')
3300	rho = np.roll(np.roll(np.roll(rho,Vsteps[0],axis=0),Vsteps[1],axis=1),Vsteps[2],axis=2)
3301	indx = np.array(ma.nonzero(rho)).T
3302	rhoXYZ = indx*steps+VP-incre
3303	Nc = len(rhoXYZ)
3304	rcube = 2000.Vol/(ForthirdPINc)
3305	rmax = math.exp(math.log(rcube)/3.)**2
3306	radius = min(drawingData['mapSize']**2,rmax)
3307	view = np.array(drawingData['viewPoint'][0])
3308	Rok = np.sum(np.inner(Amat,rhoXYZ-view).T**2,axis=1)>radius
3309	Ind = GetSelectedAtoms()
3310	VS = np.array(Page.canvas.GetSize())
3311	aspect = float(VS[0])/float(VS[1])
3312	cPos = drawingData['cameraPos']
3313	Zclip = drawingData['Zclip']*cPos/200.
3314	Q = drawingData['Quaternion']
3315	Tx,Ty,Tz = drawingData['viewPoint'][0]
3316	cx,ct,cs,ci = drawingData['atomPtrs']
3317	bondR = drawingData['bondRadius']
3318	G,g = G2lat.cell2Gmat(cell)
3319	GS = G
3320	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
3321	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
3322	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
3323	ellipseProb = G2lat.criticalEllipse(drawingData['ellipseProb']/100.)
3324
3325	SetBackground()
3326	glInitNames()
3327	glPushName(0)
3328
3329	glMatrixMode(GL_PROJECTION)
3330	glLoadIdentity()
3331	glViewport(0,0,VS[0],VS[1])
3332	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
3333	gluLookAt(0,0,cPos,0,0,0,0,1,0)
3334	SetLights()
3335
3336	glMatrixMode(GL_MODELVIEW)
3337	glLoadIdentity()
3338	matRot = G2mth.Q2Mat(Q)
3339	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3340	glMultMatrixf(matRot.T)
3341	glMultMatrixf(A4mat.T)
3342	glTranslate(-Tx,-Ty,-Tz)
3343	if drawingData['unitCellBox']:
3344	RenderBox()
3345	if drawingData['showABC']:
3346	x,y,z = drawingData['viewPoint'][0]
3347	RenderUnitVectors(x,y,z)
3348	Backbones = {}
3349	BackboneColor = []
3350	time0 = time.time()
3351	# glEnable(GL_BLEND)
3352	# glBlendFunc(GL_SRC_ALPHA,GL_ONE_MINUS_SRC_ALPHA)
3353	for iat,atom in enumerate(drawingData['Atoms']):
3354	x,y,z = atom[cx:cx+3]
3355	Bonds = atom[-2]
3356	Faces = atom[-1]
3357	try:
3358	atNum = generalData['AtomTypes'].index(atom[ct])
3359	except ValueError:
3360	atNum = -1
3361	CL = atom[cs+2]
3362	color = np.array(CL)/255.
3363	if iat in Ind and G2frame.dataDisplay.GetPageText(getSelection()) != 'Map peaks':
3364	color = np.array(Gr)/255.
3365	# color += [.25,]
3366	radius = 0.5
3367	if atom[cs] != '':
3368	try:
3369	glLoadName(atom[-3])
3370	except: #problem with old files - missing code
3371	pass
3372	if 'balls' in atom[cs]:
3373	vdwScale = drawingData['vdwScale']
3374	ballScale = drawingData['ballScale']
3375	if atNum < 0:
3376	radius = 0.2
3377	elif 'H' == atom[ct]:
3378	if drawingData['showHydrogen']:
3379	if 'vdW' in atom[cs] and atNum >= 0:
3380	radius = vdwScale*generalData['vdWRadii'][atNum]
3381	else:
3382	radius = ballScale*drawingData['sizeH']
3383	else:
3384	radius = 0.0
3385	else:
3386	if 'vdW' in atom[cs]:
3387	radius = vdwScale*generalData['vdWRadii'][atNum]
3388	else:
3389	radius = ballScale*generalData['BondRadii'][atNum]
3390	RenderSphere(x,y,z,radius,color)
3391	if 'sticks' in atom[cs]:
3392	RenderBonds(x,y,z,Bonds,bondR,color)
3393	elif 'ellipsoids' in atom[cs]:
3394	RenderBonds(x,y,z,Bonds,bondR,color)
3395	if atom[cs+3] == 'A':
3396	Uij = atom[cs+5:cs+11]
3397	U = np.multiply(G2spc.Uij2U(Uij),GS)
3398	U = np.inner(Amat,np.inner(U,Amat).T)
3399	E,R = nl.eigh(U)
3400	R4 = np.concatenate((np.concatenate((R,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3401	E = np.sqrt(E)
3402	if atom[ct] == 'H' and not drawingData['showHydrogen']:
3403	pass
3404	else:
3405	RenderEllipsoid(x,y,z,ellipseProb,E,R4,color)
3406	else:
3407	if atom[ct] == 'H' and not drawingData['showHydrogen']:
3408	pass
3409	else:
3410	radius = ellipseProb*math.sqrt(abs(atom[cs+4]))
3411	RenderSphere(x,y,z,radius,color)
3412	elif 'lines' in atom[cs]:
3413	radius = 0.1
3414	RenderLines(x,y,z,Bonds,color)
3415	# RenderBonds(x,y,z,Bonds,0.05,color,6)
3416	elif atom[cs] == 'sticks':
3417	radius = 0.1
3418	RenderBonds(x,y,z,Bonds,bondR,color)
3419	elif atom[cs] == 'polyhedra':
3420	RenderPolyhedra(x,y,z,Faces,color)
3421	elif atom[cs] == 'backbone':
3422	if atom[ct-1].split()[0] in ['C','N']:
3423	if atom[2] not in Backbones:
3424	Backbones[atom[2]] = []
3425	Backbones[atom[2]].append(list(np.inner(Amat,np.array([x,y,z]))))
3426	BackboneColor.append(list(color))
3427
3428	if atom[cs+1] == 'type':
3429	RenderLabel(x,y,z,atom[ct],radius,Gr)
3430	elif atom[cs+1] == 'name':
3431	RenderLabel(x,y,z,atom[ct-1],radius,Gr)
3432	elif atom[cs+1] == 'number':
3433	RenderLabel(x,y,z,str(iat),radius,Gr)
3434	elif atom[cs+1] == 'residue' and atom[ct-1] == 'CA':
3435	RenderLabel(x,y,z,atom[ct-4],radius,Gr)
3436	elif atom[cs+1] == '1-letter' and atom[ct-1] == 'CA':
3437	RenderLabel(x,y,z,atom[ct-3],radius,Gr)
3438	elif atom[cs+1] == 'chain' and atom[ct-1] == 'CA':
3439	RenderLabel(x,y,z,atom[ct-2],radius,Gr)
3440	# glDisable(GL_BLEND)
3441	if len(rhoXYZ):
3442	RenderMap(rho,rhoXYZ,indx,Rok)
3443	if len(mapPeaks):
3444	XYZ = mapPeaks.T[1:4].T
3445	mapBonds = FindPeaksBonds(XYZ)
3446	for ind,[mag,x,y,z,d] in enumerate(mapPeaks):
3447	if ind in Ind and pageName == 'Map peaks':
3448	RenderMapPeak(x,y,z,Gr,1.0)
3449	else:
3450	RenderMapPeak(x,y,z,Wt,mag/peakMax)
3451	if showBonds:
3452	RenderLines(x,y,z,mapBonds[ind],Wt)
3453	if len(testRBObj) and pageName == 'RB Models':
3454	XYZ = G2mth.UpdateRBAtoms(Bmat,testRBObj['rbObj'],testRBObj['rbData'],testRBObj['rbType'])
3455	rbBonds = FindPeaksBonds(XYZ)
3456	for ind,[x,y,z] in enumerate(XYZ):
3457	aType = testRBObj['rbAtTypes'][ind]
3458	name = aType+str(ind)
3459	color = np.array(testRBObj['AtInfo'][aType][1])
3460	RenderSphere(x,y,z,0.2,color/255.)
3461	# RenderMapPeak(x,y,z,color,1.0)
3462	RenderBonds(x,y,z,rbBonds[ind],0.03,Gr)
3463	RenderLabel(x,y,z,name,0.2,Or)
3464	if Backbones:
3465	for chain in Backbones:
3466	Backbone = Backbones[chain]
3467	RenderBackbone(Backbone,BackboneColor,bondR)
3468	# print time.time()-time0
3469	Page.canvas.SwapBuffers()
3470
3471	def OnSize(event):
3472	Draw('size')
3473
3474	def OnFocus(event): #not needed?? Bind commented out below
3475	Draw('focus')
3476
3477	try:
3478	plotNum = G2frame.G2plotNB.plotList.index(generalData['Name'])
3479	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3480	except ValueError:
3481	Plot = G2frame.G2plotNB.addOgl(generalData['Name'])
3482	plotNum = G2frame.G2plotNB.plotList.index(generalData['Name'])
3483	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3484	Page.views = False
3485	view = False
3486	altDown = False
3487	Page.SetFocus()
3488	Page.Choice = None
3489	if mapData['Flip']:
3490	choice = [' save as/key:','jpeg','tiff','bmp','u: roll up','d: roll down','l: roll left','r: roll right']
3491	else:
3492	choice = [' save as/key:','jpeg','tiff','bmp','c: center on 1/2,1/2,1/2','n: next','p: previous']
3493	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
3494	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
3495	cb.SetValue(' save as/key:')
3496	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
3497	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
3498	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
3499	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
3500	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
3501	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
3502	Page.canvas.Bind(wx.EVT_SIZE, OnSize)
3503	# Page.canvas.Bind(wx.EVT_SET_FOCUS, OnFocus)
3504	Page.camera['position'] = drawingData['cameraPos']
3505	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
3506	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
3507	Page.canvas.SetCurrent()
3508	Draw('main')
3509
3510	################################################################################
3511	#### Plot Rigid Body
3512	################################################################################
3513
3514	def PlotRigidBody(G2frame,rbType,AtInfo,rbData,defaults):
3515	'''RB plotting package. Can show rigid body structures as balls & sticks
3516	'''
3517
3518	def FindBonds(XYZ):
3519	rbTypes = rbData['rbTypes']
3520	Radii = []
3521	for Atype in rbTypes:
3522	Radii.append(AtInfo[Atype][0])
3523	if Atype == 'H':
3524	Radii[-1] = 0.5
3525	Radii = np.array(Radii)
3526	Bonds = [[] for i in range(len(Radii))]
3527	for i,xyz in enumerate(XYZ):
3528	Dx = XYZ-xyz
3529	dist = np.sqrt(np.sum(Dx**2,axis=1))
3530	sumR = Radii[i]+Radii
3531	IndB = ma.nonzero(ma.masked_greater(dist-0.85*sumR,0.))
3532	for j in IndB[0]:
3533	Bonds[i].append(Dx[j]*Radii[i]/sumR[j])
3534	Bonds[j].append(-Dx[j]*Radii[j]/sumR[j])
3535	return Bonds
3536
3537	Wt = np.array([255,255,255])
3538	Rd = np.array([255,0,0])
3539	Gr = np.array([0,255,0])
3540	Bl = np.array([0,0,255])
3541	uBox = np.array([[0,0,0],[1,0,0],[0,1,0],[0,0,1]])
3542	uEdges = np.array([[uBox[0],uBox[1]],[uBox[0],uBox[2]],[uBox[0],uBox[3]]])
3543	uColors = [Rd,Gr,Bl]
3544	if rbType == 'Vector':
3545	atNames = [str(i)+':'+Ty for i,Ty in enumerate(rbData['rbTypes'])]
3546	XYZ = np.array([[0.,0.,0.] for Ty in rbData['rbTypes']])
3547	for imag,mag in enumerate(rbData['VectMag']):
3548	XYZ += mag*rbData['rbVect'][imag]
3549	Bonds = FindBonds(XYZ)
3550	elif rbType == 'Residue':
3551	atNames = [str(i)+':'+Ty for i,Ty in enumerate(rbData['atNames'])]
3552	XYZ = np.copy(rbData['rbXYZ']) #don't mess with original!
3553	Seq = rbData['rbSeq']
3554	for ia,ib,ang,mv in Seq:
3555	va = XYZ[ia]-XYZ[ib]
3556	Q = G2mth.AVdeg2Q(ang,va)
3557	for im in mv:
3558	vb = XYZ[im]-XYZ[ib]
3559	vb = G2mth.prodQVQ(Q,vb)
3560	XYZ[im] = XYZ[ib]+vb
3561	Bonds = FindBonds(XYZ)
3562	elif rbType == 'Z-matrix':
3563	pass
3564
3565	def OnMouseDown(event):
3566	xy = event.GetPosition()
3567	defaults['oldxy'] = list(xy)
3568
3569	def OnMouseMove(event):
3570	newxy = event.GetPosition()
3571
3572	if event.Dragging():
3573	if event.LeftIsDown():
3574	SetRotation(newxy)
3575	Q = defaults['Quaternion']
3576	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3577	elif event.MiddleIsDown():
3578	SetRotationZ(newxy)
3579	Q = defaults['Quaternion']
3580	G2frame.G2plotNB.status.SetStatusText('New quaternion: %.2f+, %.2fi+ ,%.2fj+, %.2fk'%(Q[0],Q[1],Q[2],Q[3]),1)
3581	Draw('move')
3582
3583	def OnMouseWheel(event):
3584	defaults['cameraPos'] += event.GetWheelRotation()/24
3585	defaults['cameraPos'] = max(10,min(500,defaults['cameraPos']))
3586	G2frame.G2plotNB.status.SetStatusText('New camera distance: %.2f'%(defaults['cameraPos']),1)
3587	Draw('wheel')
3588
3589	def SetBackground():
3590	R,G,B,A = Page.camera['backColor']
3591	glClearColor(R,G,B,A)
3592	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
3593
3594	def SetLights():
3595	glEnable(GL_DEPTH_TEST)
3596	glShadeModel(GL_SMOOTH)
3597	glEnable(GL_LIGHTING)
3598	glEnable(GL_LIGHT0)
3599	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
3600	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
3601	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
3602
3603	def SetRotation(newxy):
3604	#first get rotation vector in screen coords. & angle increment
3605	oldxy = defaults['oldxy']
3606	if not len(oldxy): oldxy = list(newxy)
3607	dxy = newxy-oldxy
3608	defaults['oldxy'] = list(newxy)
3609	V = np.array([dxy[1],dxy[0],0.])
3610	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
3611	# next transform vector back to xtal coordinates via inverse quaternion
3612	# & make new quaternion
3613	Q = defaults['Quaternion']
3614	V = G2mth.prodQVQ(G2mth.invQ(Q),V)
3615	DQ = G2mth.AVdeg2Q(A,V)
3616	Q = G2mth.prodQQ(Q,DQ)
3617	defaults['Quaternion'] = Q
3618	# finally get new view vector - last row of rotation matrix
3619	VD = G2mth.Q2Mat(Q)[2]
3620	VD /= np.sqrt(np.sum(VD**2))
3621	defaults['viewDir'] = VD
3622
3623	def SetRotationZ(newxy):
3624	#first get rotation vector (= view vector) in screen coords. & angle increment
3625	View = glGetIntegerv(GL_VIEWPORT)
3626	cent = [View[2]/2,View[3]/2]
3627	oldxy = defaults['oldxy']
3628	if not len(oldxy): oldxy = list(newxy)
3629	dxy = newxy-oldxy
3630	defaults['oldxy'] = list(newxy)
3631	V = defaults['viewDir']
3632	A = [0,0]
3633	A[0] = dxy[1]*.25
3634	A[1] = dxy[0]*.25
3635	if newxy[0] > cent[0]:
3636	A[0] *= -1
3637	if newxy[1] < cent[1]:
3638	A[1] *= -1
3639	# next transform vector back to xtal coordinates & make new quaternion
3640	Q = defaults['Quaternion']
3641	Qx = G2mth.AVdeg2Q(A[0],V)
3642	Qy = G2mth.AVdeg2Q(A[1],V)
3643	Q = G2mth.prodQQ(Q,Qx)
3644	Q = G2mth.prodQQ(Q,Qy)
3645	defaults['Quaternion'] = Q
3646
3647	def RenderUnitVectors(x,y,z):
3648	xyz = np.array([x,y,z])
3649	glEnable(GL_COLOR_MATERIAL)
3650	glLineWidth(1)
3651	glPushMatrix()
3652	glTranslate(x,y,z)
3653	glBegin(GL_LINES)
3654	for line,color in zip(uEdges,uColors):
3655	glColor3ubv(color)
3656	glVertex3fv(-line[1])
3657	glVertex3fv(line[1])
3658	glEnd()
3659	glPopMatrix()
3660	glColor4ubv([0,0,0,0])
3661	glDisable(GL_COLOR_MATERIAL)
3662
3663	def RenderSphere(x,y,z,radius,color):
3664	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3665	glPushMatrix()
3666	glTranslate(x,y,z)
3667	q = gluNewQuadric()
3668	gluSphere(q,radius,20,10)
3669	glPopMatrix()
3670
3671	def RenderBonds(x,y,z,Bonds,radius,color,slice=20):
3672	glMaterialfv(GL_FRONT_AND_BACK,GL_DIFFUSE,color)
3673	glPushMatrix()
3674	glTranslate(x,y,z)
3675	for Dx in Bonds:
3676	glPushMatrix()
3677	Z = np.sqrt(np.sum(Dx**2))
3678	if Z:
3679	azm = atan2d(-Dx[1],-Dx[0])
3680	phi = acosd(Dx[2]/Z)
3681	glRotate(-azm,0,0,1)
3682	glRotate(phi,1,0,0)
3683	q = gluNewQuadric()
3684	gluCylinder(q,radius,radius,Z,slice,2)
3685	glPopMatrix()
3686	glPopMatrix()
3687
3688	def RenderLabel(x,y,z,label,r):
3689	glPushMatrix()
3690	glTranslate(x,y,z)
3691	glDisable(GL_LIGHTING)
3692	glColor3f(1.0,1.0,1.0)
3693	glRasterPos3f(r,r,r)
3694	for c in list(label):
3695	glutBitmapCharacter(GLUT_BITMAP_8_BY_13,ord(c))
3696	glEnable(GL_LIGHTING)
3697	glPopMatrix()
3698
3699	def Draw(caller=''):
3700	#useful debug?
3701	# if caller:
3702	# print caller
3703	# end of useful debug
3704	cPos = defaults['cameraPos']
3705	VS = np.array(Page.canvas.GetSize())
3706	aspect = float(VS[0])/float(VS[1])
3707	Zclip = 500.0
3708	Q = defaults['Quaternion']
3709	SetBackground()
3710	glInitNames()
3711	glPushName(0)
3712
3713	glMatrixMode(GL_PROJECTION)
3714	glLoadIdentity()
3715	glViewport(0,0,VS[0],VS[1])
3716	gluPerspective(20.,aspect,0.1,500.)
3717	gluLookAt(0,0,cPos,0,0,0,0,1,0)
3718	SetLights()
3719
3720	glMatrixMode(GL_MODELVIEW)
3721	glLoadIdentity()
3722	matRot = G2mth.Q2Mat(Q)
3723	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
3724	glMultMatrixf(matRot.T)
3725	RenderUnitVectors(0.,0.,0.)
3726	radius = 0.4
3727	for iat,atom in enumerate(XYZ):
3728	x,y,z = atom
3729	CL = AtInfo[rbData['rbTypes'][iat]][1]
3730	color = np.array(CL)/255.
3731	RenderSphere(x,y,z,radius,color)
3732	RenderBonds(x,y,z,Bonds[iat],0.1,color)
3733	RenderLabel(x,y,z,atNames[iat],radius)
3734	Page.canvas.SwapBuffers()
3735
3736	def OnSize(event):
3737	Draw('size')
3738
3739	try:
3740	plotNum = G2frame.G2plotNB.plotList.index('Rigid body')
3741	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3742	except ValueError:
3743	Plot = G2frame.G2plotNB.addOgl('Rigid body')
3744	plotNum = G2frame.G2plotNB.plotList.index('Rigid body')
3745	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3746	Page.views = False
3747	view = False
3748	altDown = False
3749	Page.SetFocus()
3750	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
3751	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
3752	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
3753	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
3754	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
3755	Page.canvas.Bind(wx.EVT_SIZE, OnSize)
3756	Page.camera['position'] = defaults['cameraPos']
3757	Page.camera['backColor'] = np.array([0,0,0,0])
3758	Page.canvas.SetCurrent()
3759	Draw('main')

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